Canonical Smiles : CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
Inchi Key : GHGKPLPBPGYSOO-FBZNIEFRSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5283638
Smiles : C=C(C)C(CC)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 412.37
Volume : 479.432
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.286
Stereo Centers : 9
TPSA : 20.23
logS : -6.966
logP: 7.384
logD7.4 : 5.928
ABSORPTION
Caco-2 Permeability : -4.742
MDCK Permeability : 0.00000843047
Pgp-inhibitor : 0.528
Pgp-substrate : 0
HIA : 0.005
F20% : 0.211
F30% : 0.038
DISTRIBUTION
PPB : 0.989865
VD : 2.322
BBB Penetration : 0.864
Fu : 0.0147791
METABOLISM
CYP 1A2 inhibitor : 0.076
CYP 1A2 substrate : 0.558
CYP 2C19 inhibitor : 0.076
CYP 2C19 substrate : 0.942
CYP 2C9 inhibitor : 0.13
CYP 2C9 substrate : 0.417
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.275
CYP 3A4 substrate : 0.625
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MEDICINAL CHEMISTRY
QED : 0.439
SAscore : 4.498
Fsp : 0.862
MCE-18 : 69
NPscore : 2.837
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 : 0.051
H-HT : 0.237
DILI : 0.084
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.024
FDAMDD : 0.86
Skin Sensitization : 0.062
Carcinogencity : 0.11
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.681
Bioconcentration Factor : 2.956
IGC50 : 4.826
LC50FM : 4.85
LC50DM : 6.489
NR-AR : 0.006
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.063
NR-ER : 0.282
NR-ER-LBD : 0.921
NR-PPAR-gamma : 0.024
SR-ARE : 0.199
SR-ATAD5 : 0.003
SR-HSE : 0.052
SR-MMP : 0.908
SR-p53 : 0.036
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 : 15.227
t1/2 : 0.013
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