Canonical Smiles : CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Inchi Key : DNXHEGUUPJUMQT-CBZIJGRNSA-N
IUPAC : (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Pubchem ID : 5870
Smiles : CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.16
Volume : 292.693
Density : 0.923
nHA : 2
nHD : 1
nRot : 0
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 4
TPSA : 37.3
logS : -4.439
logP: 3.34
logD7.4 : 3.364
ABSORPTION
Caco-2 Permeability : -4.742
MDCK Permeability : 0.0000213373
Pgp-inhibitor : 0.025
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.963
F30% : 0.929
DISTRIBUTION
PPB : 0.96155
VD : 1.485
BBB Penetration : 0.211
Fu : 0.0272592
METABOLISM
CYP 1A2 inhibitor : 0.476
CYP 1A2 substrate : 0.91
CYP 2C19 inhibitor : 0.596
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.35
CYP 2C9 substrate : 0.944
CYP 2D6 inhibitor : 0.218
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.352
CYP 3A4 substrate : 0.693
|
|
MEDICINAL CHEMISTRY
QED : 0.778
SAscore : 3.474
Fsp : 0.611
MCE-18 : 81.172
NPscore : 2.1
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.093
H-HT : 0.364
DILI : 0.121
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.126
FDAMDD : 0.91
Skin Sensitization : 0.221
Carcinogencity : 0.28
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.436
Bioconcentration Factor : 0.685
IGC50 : 4.322
LC50FM : 3.463
LC50DM : 5.116
NR-AR : 0.726
NR-AR-LBD: 0.526
NR-AhR : 0.054
NR-Aromatase : 0.508
NR-ER : 0.922
NR-ER-LBD : 0.979
NR-PPAR-gamma : 0.013
SR-ARE : 0.77
SR-ATAD5 : 0.044
SR-HSE : 0.341
SR-MMP : 0.977
SR-p53 : 0.565
Acute/Aquatic Toxicity Rule : 1
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 : 18.775
t1/2 : 0.63
|