Canonical Smiles : CCC1C(=O)CC2C1(CCC3C2CC=C4C3(CC(C(C4)NC)O)C)C
Inchi Key : BKSZWYDLWWBRIR-UOONMZRISA-N
IUPAC : (13S)-17-ethyl-2-hydroxy-10,13-dimethyl-3-(methylamino)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Pubchem ID : 5318887
Smiles : CCC1C(=O)CC2C3CC=C4CC(NC)C(O)CC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 345.27
Volume : 378.147
Density : 0.913
nHA : 3
nHD : 2
nRot : 2
nRing : 4
Max Ring : 17
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 8
TPSA : 49.33
logS : -3.362
logP: 3.563
logD7.4 : 3.749
ABSORPTION
Caco-2 Permeability : -4.763
MDCK Permeability : 0.000016331
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.037
F20% : 0.348
F30% : 0.021
DISTRIBUTION
PPB : 0.546756
VD : 0.937
BBB Penetration : 0.839
Fu : 0.383889
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.397
CYP 2C19 inhibitor : 0.038
CYP 2C19 substrate : 0.94
CYP 2C9 inhibitor : 0.044
CYP 2C9 substrate : 0.121
CYP 2D6 inhibitor : 0.083
CYP 2D6 substrate : 0.866
CYP 3A4 inhibitor : 0.257
CYP 3A4 substrate : 0.446
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MEDICINAL CHEMISTRY
QED : 0.75
SAscore : 4.786
Fsp : 0.864
MCE-18 : 69.756
NPscore : 2.849
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 : 0.033
H-HT : 0.265
DILI : 0.036
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.391
FDAMDD : 0.924
Skin Sensitization : 0.025
Carcinogencity : 0.294
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.892
Bioconcentration Factor : 0.733
IGC50 : 2.591
LC50FM : 3.198
LC50DM : 5.503
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.008
NR-Aromatase : 0.003
NR-ER : 0.386
NR-ER-LBD : 0.108
NR-PPAR-gamma : 0.004
SR-ARE : 0.035
SR-ATAD5 : 0.012
SR-HSE : 0.034
SR-MMP : 0.698
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 18.404
t1/2 : 0.108
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