Canonical Smiles : CC1(CCCC2C1(CCC3(C2(CCC4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
Inchi Key : HGKGZBAXPIRVLR-LNQGNKRQSA-N
IUPAC : (3S,4aR,6aS,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,7,8,10,11,12,12a,13,14,14a-tetradecahydropicen-3-ol
Pubchem ID : 21726415
Smiles : CC1(C)C(O)CCC2(C)C3CCC4(C)C5CCCC(C)(C)C5(C)CCC4(C)C3=CCC12
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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 : -6.119
logP: 7.755
logD7.4 : 5.744
ABSORPTION
Caco-2 Permeability : -4.998
MDCK Permeability : 0.00000660006
Pgp-inhibitor : 0.042
Pgp-substrate : 0
HIA : 0.014
F20% : 0.278
F30% : 0.911
DISTRIBUTION
PPB : 1.00171
VD : 1.661
BBB Penetration : 0.732
Fu : 0.0233001
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.465
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.972
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.519
CYP 2D6 inhibitor : 0.088
CYP 2D6 substrate : 0.719
CYP 3A4 inhibitor : 0.295
CYP 3A4 substrate : 0.531
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MEDICINAL CHEMISTRY
QED : 0.387
SAscore : 4.672
Fsp : 0.933
MCE-18 : 102.207
NPscore : 3.088
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 : 0.152
DILI : 0.008
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.736
Skin Sensitization : 0.049
Carcinogencity : 0.02
Eye Corrosion : 0.004
Eye Irritation : 0.652
Respiratory Toxicity : 0.967
Bioconcentration Factor : 2.942
IGC50 : 5.487
LC50FM : 6.835
LC50DM : 6.594
NR-AR : 0.005
NR-AR-LBD: 0.03
NR-AhR : 0
NR-Aromatase : 0.565
NR-ER : 0.304
NR-ER-LBD : 0.83
NR-PPAR-gamma : 0.28
SR-ARE : 0.199
SR-ATAD5 : 0.002
SR-HSE : 0.051
SR-MMP : 0.824
SR-p53 : 0.005
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 : 14.231
t1/2 : 0.007
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