Canonical Smiles : CC=C1CN2C3CC4=C(C2(CC1C3(CO)C(=O)OC)O)NC5=CC=CC=C45
Inchi Key : ZROBSNVANUBAJZ-LWKNIGJSSA-N
IUPAC : methyl (1R,12S,13R,14S,15E)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Pubchem ID : 13946382
Smiles : CC=C1CN2C3Cc4c([nH]c5ccccc45)C2(O)CC1C3(CO)C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.17
Volume : 370.326
Density : 0.994
nHA : 6
nHD : 3
nRot : 3
nRing : 6
Max Ring : 0
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.125
Stereo Centers : 5
TPSA : 85.79
logS : -3.39
logP: 2.287
logD7.4 : 2.976
ABSORPTION
Caco-2 Permeability : -4.746
MDCK Permeability : 0.0000118485
Pgp-inhibitor : 0.053
Pgp-substrate : 0.077
HIA : 0.064
F20% : 0.004
F30% : 0.056
DISTRIBUTION
PPB : 0.747382
VD : 1.484
BBB Penetration : 0.877
Fu : 0.284638
METABOLISM
CYP 1A2 inhibitor : 0.171
CYP 1A2 substrate : 0.317
CYP 2C19 inhibitor : 0.493
CYP 2C19 substrate : 0.887
CYP 2C9 inhibitor : 0.467
CYP 2C9 substrate : 0.575
CYP 2D6 inhibitor : 0.603
CYP 2D6 substrate : 0.551
CYP 3A4 inhibitor : 0.888
CYP 3A4 substrate : 0.929
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MEDICINAL CHEMISTRY
QED : 0.555
SAscore : 5.671
Fsp : 0.476
MCE-18 : 103.548
NPscore : 1.599
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.157
DILI : 0.323
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.987
FDAMDD : 0.623
Skin Sensitization : 0.051
Carcinogencity : 0.954
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.974
Bioconcentration Factor : 0.061
IGC50 : 1.721
LC50FM : 2.881
LC50DM : 4.294
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.853
NR-Aromatase : 0.03
NR-ER : 0.115
NR-ER-LBD : 0.387
NR-PPAR-gamma : 0.005
SR-ARE : 0.469
SR-ATAD5 : 0.008
SR-HSE : 0.014
SR-MMP : 0.299
SR-p53 : 0.251
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.918
t1/2 : 0.208
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