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Details of : 2-methyl-3-oxo-
Canonical Smiles : CC1C(=O)N(CCN1C(=O)OCC2=CC=CC=C2)CCCC=O
Inchi Key : BWXOJHUYFSZSJL-AWEZNQCLSA-N
IUPAC : benzyl (2S)-2-methyl-3-oxo-4-(4-oxobutyl)piperazine-1-carboxylate
Pubchem ID : 86638112
Smiles : CC1C(=O)N(CCCC=O)CCN1C(=O)OCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 318.16
Volume : 326.811
Density : 0.974
nHA : 6
nHD : 0
nRot : 8
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 15
Flexibility : 0.533
Stereo Centers : 1
TPSA : 66.92
logS : -1.46
logP: 1.199
logD7.4 : 1.251
ABSORPTION
Caco-2 Permeability : -4.694
MDCK Permeability : 0.0000332388
Pgp-inhibitor : 0.037
Pgp-substrate : 0.008
HIA : 0.004
F20% : 0.006
F30% : 0.1
DISTRIBUTION
PPB : 0.385477
VD : 1.081
BBB Penetration : 0.867
Fu : 0.62291
METABOLISM
CYP 1A2 inhibitor : 0.036
CYP 1A2 substrate : 0.098
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.53
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.135
CYP 2D6 inhibitor : 0.032
CYP 2D6 substrate : 0.241
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.531
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MEDICINAL CHEMISTRY
QED : 0.593
SAscore : 2.801
Fsp : 0.471
MCE-18 : 38.88
NPscore : -0.09
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.158
H-HT : 0.265
DILI : 0.2
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.047
FDAMDD : 0.057
Skin Sensitization : 0.922
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.022
Respiratory Toxicity : 0.071
Bioconcentration Factor : 0.446
IGC50 : 2.896
LC50FM : 4.009
LC50DM : 4.099
NR-AR : 0.175
NR-AR-LBD: 0.029
NR-AhR : 0.212
NR-Aromatase : 0.069
NR-ER : 0.187
NR-ER-LBD : 0.147
NR-PPAR-gamma : 0.008
SR-ARE : 0.584
SR-ATAD5 : 0.034
SR-HSE : 0.079
SR-MMP : 0.021
SR-p53 : 0.679
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.1
t1/2 : 0.85
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