Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C
Inchi Key : QMHCWDVPABYZMC-MYPRUECHSA-N
IUPAC : (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 92825
Smiles : CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 511.905
Density : 0.919
nHA : 4
nHD : 2
nRot : 2
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 28
Flexibility : 0.071
Stereo Centers : 9
TPSA : 74.6
logS : -4.175
logP: 4.874
logD7.4 : 4.919
ABSORPTION
Caco-2 Permeability : -5.337
MDCK Permeability : 0.0000138691
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.02
F20% : 0.005
F30% : 0.229
DISTRIBUTION
PPB : 0.841939
VD : 0.742
BBB Penetration : 0.997
Fu : 0.0749692
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.339
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.405
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.132
CYP 3A4 inhibitor : 0.307
CYP 3A4 substrate : 0.27
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MEDICINAL CHEMISTRY
QED : 0.361
SAscore : 4.854
Fsp : 0.867
MCE-18 : 105.857
NPscore : 3.41
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.214
DILI : 0.008
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.113
FDAMDD : 0.465
Skin Sensitization : 0.023
Carcinogencity : 0.113
Eye Corrosion : 0.003
Eye Irritation : 0.267
Respiratory Toxicity : 0.968
Bioconcentration Factor : 1.388
IGC50 : 4.819
LC50FM : 5.672
LC50DM : 5.931
NR-AR : 0.042
NR-AR-LBD: 0.457
NR-AhR : 0
NR-Aromatase : 0.818
NR-ER : 0.318
NR-ER-LBD : 0.534
NR-PPAR-gamma : 0.987
SR-ARE : 0.674
SR-ATAD5 : 0.02
SR-HSE : 0.496
SR-MMP : 0.974
SR-p53 : 0.599
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.238
t1/2 : 0.035
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