Canonical Smiles : CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(C5(C)C)O)C)C)C
Inchi Key : HFSACQSILLSUII-ISSAZSKYSA-N
IUPAC : (3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol
Pubchem ID : 9932254
Smiles : CC1(C)CCC2(C)CCC3(C)C4CC=C5C(CCC(O)C5(C)C)C4(C)CCC3(C)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 : -6.312
logP: 7.833
logD7.4 : 5.659
ABSORPTION
Caco-2 Permeability : -5.014
MDCK Permeability : 0.00000667836
Pgp-inhibitor : 0.032
Pgp-substrate : 0
HIA : 0.036
F20% : 0.623
F30% : 0.903
DISTRIBUTION
PPB : 0.992579
VD : 2.272
BBB Penetration : 0.54
Fu : 0.02236
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.962
CYP 2C9 inhibitor : 0.061
CYP 2C9 substrate : 0.391
CYP 2D6 inhibitor : 0.162
CYP 2D6 substrate : 0.791
CYP 3A4 inhibitor : 0.16
CYP 3A4 substrate : 0.457
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.735
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.154
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 : 0.007
H-HT : 0.13
DILI : 0.012
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.16
FDAMDD : 0.656
Skin Sensitization : 0.127
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.202
Respiratory Toxicity : 0.923
Bioconcentration Factor : 2.676
IGC50 : 5.341
LC50FM : 6.816
LC50DM : 6.452
NR-AR : 0.005
NR-AR-LBD: 0.023
NR-AhR : 0
NR-Aromatase : 0.605
NR-ER : 0.3
NR-ER-LBD : 0.851
NR-PPAR-gamma : 0.161
SR-ARE : 0.182
SR-ATAD5 : 0.003
SR-HSE : 0.053
SR-MMP : 0.781
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 : 15.742
t1/2 : 0.01
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