Canonical Smiles : CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C
Inchi Key : NGFFRJBGMSPDMS-UHFFFAOYSA-N
IUPAC : 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
Pubchem ID : 604983
Smiles : CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)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 : 10
TPSA : 20.23
logS : -6.106
logP: 7.49
logD7.4 : 5.545
ABSORPTION
Caco-2 Permeability : -4.955
MDCK Permeability : 0.00000705319
Pgp-inhibitor : 0.065
Pgp-substrate : 0
HIA : 0.013
F20% : 0.904
F30% : 0.948
DISTRIBUTION
PPB : 1.00081
VD : 2.359
BBB Penetration : 0.582
Fu : 0.0195092
METABOLISM
CYP 1A2 inhibitor : 0.029
CYP 1A2 substrate : 0.448
CYP 2C19 inhibitor : 0.059
CYP 2C19 substrate : 0.965
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.236
CYP 2D6 inhibitor : 0.095
CYP 2D6 substrate : 0.803
CYP 3A4 inhibitor : 0.199
CYP 3A4 substrate : 0.595
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MEDICINAL CHEMISTRY
QED : 0.389
SAscore : 4.792
Fsp : 0.933
MCE-18 : 99.517
NPscore : 3.209
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 : 0.023
H-HT : 0.185
DILI : 0.022
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.31
FDAMDD : 0.784
Skin Sensitization : 0.465
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.091
Respiratory Toxicity : 0.667
Bioconcentration Factor : 3.281
IGC50 : 5.458
LC50FM : 6.977
LC50DM : 6.788
NR-AR : 0.001
NR-AR-LBD: 0.011
NR-AhR : 0
NR-Aromatase : 0.347
NR-ER : 0.328
NR-ER-LBD : 0.889
NR-PPAR-gamma : 0.008
SR-ARE : 0.085
SR-ATAD5 : 0.002
SR-HSE : 0.056
SR-MMP : 0.844
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 : 20.494
t1/2 : 0.009
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