Canonical Smiles : Ccc1C(=O)Cc2C1(Ccc3C2Cc=C4C3(Cc(C(C4)N(C)C)O)C)C
Inchi Key : Yighzhopcwhucu-Aryasydlsa-N
IUPAC : (13S)-3-(Dimethylamino)-17-Ethyl-2-Hydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-Dodecahydrocyclopenta[A]Phenanthren-16-One
Pubchem ID : 5318888
Smiles : CCC1C(=O)CC2C3CC=C4CC(N(C)C)C(O)CC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 359.28
Volume : 395.443
Density : 0.909
nHA : 3
nHD : 1
nRot : 2
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 8
TPSA : 40.54
logS : -3.972
logP: 3.912
logD7.4 : 4.123
ABSORPTION
Caco-2 Permeability : -4.744
MDCK Permeability : 0.0000103925
Pgp-inhibitor : 0.01
Pgp-substrate : 0.002
HIA : 0.012
F20% : 0.018
F30% : 0.076
DISTRIBUTION
PPB : 0.519775
VD : 1.966
BBB Penetration : 0.96
Fu : 0.446781
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.345
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.977
CYP 2C9 inhibitor : 0.102
CYP 2C9 substrate : 0.177
CYP 2D6 inhibitor : 0.772
CYP 2D6 substrate : 0.897
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.756
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 4.786
Fsp : 0.87
MCE-18 : 71.581
NPscore : 2.652
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 : 0.016
H-HT : 0.243
DILI : 0.159
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.17
FDAMDD : 0.901
Skin Sensitization : 0.014
Carcinogencity : 0.47
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.946
Bioconcentration Factor : 0.723
IGC50 : 2.801
LC50FM : 3.437
LC50DM : 5.882
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.001
NR-Aromatase : 0.003
NR-ER : 0.558
NR-ER-LBD : 0.596
NR-PPAR-gamma : 0.004
SR-ARE : 0.058
SR-ATAD5 : 0.005
SR-HSE : 0.008
SR-MMP : 0.74
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 21.903
t1/2 : 0.086
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