Basic information about inhibitors

IPAD-DB ID	C00490
Name	Ursolic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 0 H 4 8 O 3
Molecular Weight	456.7g/mol
IUPAC Name	(1S, 2R, 4aS, 6aR, 6aS, 6bR, 8aR, 10S, 12aR, 14bS)-10-hydroxy-1, 2, 6a, 6b, 9, 9, 12a-heptamethyl-2, 3, 4, 5, 6, 6a, 7, 8, 8a, 10, 11, 12, 13, 14b-tetradecahydro-1H-picene-4a-carboxylic acid
InChI	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3, 4)21(27)11-14-29(22, 28)7/h8, 18-19, 21-24, 31H, 9-17H2, 1-7H3, (H, 32, 33)/t18-, 19+, 21+, 22-, 23+, 24+, 27+, 28-, 29-, 30+/m1/s1
InChIKey	WCGUUGGRBIKTOS-GPOJBZKASA-N
Canonical SMILES	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O
PubChem CID	64945
DrugBank Accession Number	-
CAS Registry Number	77-52-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Amylin Amyloid
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	456.7
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	505.751
Density(Computed by ADMETlab 2.0)	0.902
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.037
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-4.383
LogD(Computed by ADMETlab 2.0)	5.395

ADMET properties

logP(Computed by ADMETlab 2.0)	7.09
TPSA(Computed by SwissADME)	57.53 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-3.87 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.85