Canonical Smiles : CC=C(C)C(=O)OC1CC(CC2C1(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)(C)C
Inchi Key : BJFLQQFMBZHWKK-LQJUYVCFSA-N
IUPAC : (4R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Pubchem ID : 6438155
Smiles : CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC12C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 554.4
Volume : 604.539
Density : 0.917
nHA : 5
nHD : 2
nRot : 4
nRing : 5
Max Ring : 22
nHet: 5
fChar : 0
nRig : 29
Flexibility : 0.138
Stereo Centers : 9
TPSA : 83.83
logS : -4.632
logP: 6.129
logD7.4 : 5.574
ABSORPTION
Caco-2 Permeability : -5.101
MDCK Permeability : 0.0000133131
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.026
F20% : 0.006
F30% : 0.094
DISTRIBUTION
PPB : 0.977562
VD : 0.785
BBB Penetration : 0.893
Fu : 0.0338641
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.303
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.179
CYP 2C9 substrate : 0.873
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.319
CYP 3A4 inhibitor : 0.238
CYP 3A4 substrate : 0.329
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MEDICINAL CHEMISTRY
QED : 0.212
SAscore : 5.051
Fsp : 0.829
MCE-18 : 110.25
NPscore : 3.36
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.173
DILI : 0.01
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.109
FDAMDD : 0.716
Skin Sensitization : 0.034
Carcinogencity : 0.033
Eye Corrosion : 0.003
Eye Irritation : 0.307
Respiratory Toxicity : 0.97
Bioconcentration Factor : 1.996
IGC50 : 5.217
LC50FM : 6.43
LC50DM : 6.249
NR-AR : 0.125
NR-AR-LBD: 0.032
NR-AhR : 0.001
NR-Aromatase : 0.822
NR-ER : 0.123
NR-ER-LBD : 0.775
NR-PPAR-gamma : 0.975
SR-ARE : 0.736
SR-ATAD5 : 0.009
SR-HSE : 0.404
SR-MMP : 0.972
SR-p53 : 0.534
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.009
t1/2 : 0.017
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