Basic information about inhibitors

IPAD-DB ID	C00564
Name	Paclitaxel
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 7 H 5 1 N O 1 4
Molecular Weight	853.9g/mol
IUPAC Name	[(1S, 2S, 3R, 4S, 7R, 9S, 10S, 12R, 15S)-4, 12-diacetyloxy-15-[(2R, 3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1, 9-dihydroxy-10, 14, 17, 17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03, 10.04, 7]heptadec-13-en-2-yl] benzoate
InChI	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6, 32(51)22-33-46(38, 24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47, 4)5/h7-21, 31-33, 35-38, 40, 51-52, 57H, 22-24H2, 1-6H3, (H, 48, 54)/t31-, 32-, 33+, 35-, 36+, 37+, 38-, 40-, 45+, 46-, 47+/m0/s1
InChIKey	RCINICONZNJXQF-MZXODVADSA-N
Canonical SMILES	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
PubChem CID	36314
DrugBank Accession Number	-
CAS Registry Number	33069-62-4, 92950-39-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Reduce formation of beta-sheet structures, inhibit the growth and lateral aggregation of mature insulin amyloid fibrils, cause formation of ‘off-pathway’ oligomers which are nontoxic to PC12 cells
Research Models	In vitro, in PC12 cells
Main Source	Yew bark
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	853.91
Hac(Computed by SwissADME)	62
Volume(Computed by ADMETlab 2.0)	853.449
Density(Computed by ADMETlab 2.0)	1
nRing(Computed by ADMETlab 2.0)	7
MaxRing(Computed by ADMETlab 2.0)	16
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	44
Flexibility(Computed by ADMETlab 2.0)	0.341
Stero Centers(Computed by ADMETlab 2.0)	11
LogS(Computed by ADMETlab 2.0)	-3.948
LogD(Computed by ADMETlab 2.0)	2.277

ADMET properties

logP(Computed by ADMETlab 2.0)	3.114
TPSA(Computed by SwissADME)	221.29
Hbond Acceptor(Computed by SwissADME)	14
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-8.91

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.17