Canonical Smiles : CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Inchi Key : AURFZBICLPNKBZ-SYBPFIFISA-N
IUPAC : 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Pubchem ID : 92786
Smiles : CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.26
Volume : 352.49
Density : 0.903
nHA : 2
nHD : 1
nRot : 1
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 8
TPSA : 37.3
logS : -5.266
logP: 4.072
logD7.4 : 4.181
ABSORPTION
Caco-2 Permeability : -4.769
MDCK Permeability : 0.0000323292
Pgp-inhibitor : 0.051
Pgp-substrate : 0.003
HIA : 0.009
F20% : 0.327
F30% : 0.757
DISTRIBUTION
PPB : 0.954317
VD : 1.482
BBB Penetration : 0.913
Fu : 0.0292184
METABOLISM
CYP 1A2 inhibitor : 0.154
CYP 1A2 substrate : 0.756
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.886
CYP 2C9 inhibitor : 0.315
CYP 2C9 substrate : 0.457
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.891
CYP 3A4 inhibitor : 0.094
CYP 3A4 substrate : 0.316
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MEDICINAL CHEMISTRY
QED : 0.767
SAscore : 4.054
Fsp : 0.952
MCE-18 : 70.732
NPscore : 2.214
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.319
DILI : 0.268
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.062
FDAMDD : 0.864
Skin Sensitization : 0.877
Carcinogencity : 0.025
Eye Corrosion : 0.013
Eye Irritation : 0.021
Respiratory Toxicity : 0.901
Bioconcentration Factor : 2.837
IGC50 : 4.938
LC50FM : 4.958
LC50DM : 5.865
NR-AR : 0.026
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.008
NR-ER : 0.527
NR-ER-LBD : 0.859
NR-PPAR-gamma : 0.12
SR-ARE : 0.073
SR-ATAD5 : 0.004
SR-HSE : 0.053
SR-MMP : 0.868
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 23.83
t1/2 : 0.166
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