Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
Inchi Key : JFSHUTJDVKUMTJ-QHPUVITPSA-N
IUPAC : (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Pubchem ID : 73145
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 426.39
Volume : 490.807
Density : 0.869
nHA : 1
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 8
TPSA : 20.23
logS : -6.142
logP: 7.815
logD7.4 : 5.742
ABSORPTION
Caco-2 Permeability : -5.034
MDCK Permeability : 0.00000676162
Pgp-inhibitor : 0.049
Pgp-substrate : 0
HIA : 0.03
F20% : 0.257
F30% : 0.877
DISTRIBUTION
PPB : 0.997845
VD : 1.82
BBB Penetration : 0.749
Fu : 0.0251997
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.402
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.968
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.488
CYP 2D6 inhibitor : 0.114
CYP 2D6 substrate : 0.748
CYP 3A4 inhibitor : 0.2
CYP 3A4 substrate : 0.522
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.56
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.289
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.004
H-HT : 0.156
DILI : 0.008
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.715
Skin Sensitization : 0.035
Carcinogencity : 0.017
Eye Corrosion : 0.003
Eye Irritation : 0.413
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.888
IGC50 : 5.442
LC50FM : 6.786
LC50DM : 6.64
NR-AR : 0.005
NR-AR-LBD: 0.015
NR-AhR : 0
NR-Aromatase : 0.567
NR-ER : 0.3
NR-ER-LBD : 0.815
NR-PPAR-gamma : 0.094
SR-ARE : 0.159
SR-ATAD5 : 0.002
SR-HSE : 0.062
SR-MMP : 0.763
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 15.308
t1/2 : 0.009
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