Canonical Smiles : CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Inchi Key : HVYWMOMLDIMFJA-DPAQBDIFSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 5997
Smiles : CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 386.35
Volume : 447.476
Density : 0.863
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.25
Stereo Centers : 8
TPSA : 20.23
logS : -6.984
logP: 7.396
logD7.4 : 6.16
ABSORPTION
Caco-2 Permeability : -4.728
MDCK Permeability : 0.0000113975
Pgp-inhibitor : 0.201
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.011
F30% : 0.089
DISTRIBUTION
PPB : 0.984033
VD : 1.856
BBB Penetration : 0.833
Fu : 0.0173846
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.348
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.631
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.262
CYP 3A4 inhibitor : 0.196
CYP 3A4 substrate : 0.347
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MEDICINAL CHEMISTRY
QED : 0.488
SAscore : 4.163
Fsp : 0.926
MCE-18 : 67
NPscore : 2.526
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 : 0.038
H-HT : 0.235
DILI : 0.19
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.676
Skin Sensitization : 0.305
Carcinogencity : 0.069
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.717
Bioconcentration Factor : 3.053
IGC50 : 4.977
LC50FM : 5.255
LC50DM : 5.69
NR-AR : 0.004
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.03
NR-ER : 0.297
NR-ER-LBD : 0.885
NR-PPAR-gamma : 0.017
SR-ARE : 0.187
SR-ATAD5 : 0.001
SR-HSE : 0.051
SR-MMP : 0.896
SR-p53 : 0.021
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 : 15.752
t1/2 : 0.018
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