Basic information about inhibitors

IPAD-DB ID	C01145
Name	Vitamin B12
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 6 3 H 8 8 C o N 1 4 O 1 4 P
Molecular Weight	1355.4 g/mol
IUPAC Name	cobalt(3+);[(2R, 3S, 4R, 5S)-5-(5, 6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R, 2R, 3R, 5Z, 7S, 10Z, 12S, 13S, 15Z, 17S, 18S, 19R)-2, 13, 18-tris(2-amino-2-oxoethyl)-7, 12, 17-tris(3-amino-3-oxopropyl)-3, 5, 8, 8, 13, 15, 18, 19-octamethyl-2, 7, 12, 17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
InChI	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85, 86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10, 25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9, 24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6, 7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21, 23, 28, 31, 34-37, 41, 52-53, 56-57, 76, 84H, 12-19, 22, 24-27H2, 1-11H3, (H15, 63, 64, 65, 66, 67, 68, 69, 71, 72, 73, 74, 77, 78, 79, 80, 81, 82, 83, 85, 86);;/q;-1;+3/p-2/t31-, 34-, 35-, 36-, 37+, 41-, 52-, 53-, 56-, 57+, 59-, 60+, 61+, 62+;;/m1../s1
InChIKey	FDJOLVPMNUYSCM-WZHZPDAFSA-L
Canonical SMILES	CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
PubChem CID	5311498
DrugBank Accession Number	DB00115
CAS Registry Number	68-19-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Tau protein
Effects	Upregulated HSPB1 expression to reduce tau misfolding and promote neurite outgrowth
Research Models	In (HEK)-293 cells, in SH-SY5Y cells, in C57BL/6J mouse
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)	﹣
Volume(Computed by ADMETlab 2.0)	1250.848
Density(Computed by ADMETlab 2.0)	1.015
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	19
nHet(Computed by ADMETlab 2.0)	28
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	50
Flexibility(Computed by ADMETlab 2.0)	0.54
Stero Centers(Computed by ADMETlab 2.0)	15
LogS(Computed by ADMETlab 2.0)	-2.891
LogD(Computed by ADMETlab 2.0)	0.412

ADMET properties

logP(Computed by ADMETlab 2.0)	0.58
TPSA(Computed by SwissADME)	﹣
Hbond Acceptor(Computed by SwissADME)	﹣
Hbond Donor(Computed by SwissADME)	﹣
Rotatable Bonds(Computed by SwissADME)	﹣

Pharmacokinetics

GI Absorption(Computed by SwissADME)	﹣
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	﹣
P-gp Substrate(Computed by SwissADME)	﹣
CYP1A2 Inhibitor(Computed by SwissADME)	﹣
CYP2C19 Inhibitor(Computed by SwissADME)	﹣
CYP2C9 Inhibitor(Computed by SwissADME)	﹣
CYP2D6 Inhibitor(Computed by SwissADME)	﹣
CYP3A4 Inhibitor(Computed by SwissADME)	﹣
log Kp(Skin Permeation)(Computed by SwissADME)	﹣

Druglikeness

Lipinski(Computed by SwissADME)	﹣
Ghose(Computed by SwissADME)	﹣
Veber(Computed by SwissADME)	﹣
Egan(Computed by SwissADME)	﹣
Muegge(Computed by SwissADME)	﹣
Bioavailability Score(Computed by SwissADME)	﹣