Canonical Smiles : CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C
Inchi Key : GGGUGZHBAOMSFJ-GADYQYKKSA-N
IUPAC : (3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Pubchem ID : 92097
Smiles : CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1
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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 : -5.787
logP: 7.479
logD7.4 : 5.514
ABSORPTION
Caco-2 Permeability : -5.034
MDCK Permeability : 0.00000666689
Pgp-inhibitor : 0.077
Pgp-substrate : 0
HIA : 0.023
F20% : 0.646
F30% : 0.858
DISTRIBUTION
PPB : 0.986209
VD : 1.797
BBB Penetration : 0.616
Fu : 0.0228622
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.38
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.967
CYP 2C9 inhibitor : 0.078
CYP 2C9 substrate : 0.537
CYP 2D6 inhibitor : 0.07
CYP 2D6 substrate : 0.598
CYP 3A4 inhibitor : 0.168
CYP 3A4 substrate : 0.283
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.8
Fsp : 0.933
MCE-18 : 102.207
NPscore : 2.976
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 : 0.002
H-HT : 0.129
DILI : 0.01
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.85
Skin Sensitization : 0.042
Carcinogencity : 0.014
Eye Corrosion : 0.004
Eye Irritation : 0.873
Respiratory Toxicity : 0.952
Bioconcentration Factor : 3.024
IGC50 : 5.406
LC50FM : 7.082
LC50DM : 6.215
NR-AR : 0.004
NR-AR-LBD: 0.009
NR-AhR : 0
NR-Aromatase : 0.807
NR-ER : 0.266
NR-ER-LBD : 0.856
NR-PPAR-gamma : 0.071
SR-ARE : 0.213
SR-ATAD5 : 0.004
SR-HSE : 0.036
SR-MMP : 0.831
SR-p53 : 0.006
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 : 12.614
t1/2 : 0.009
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