Canonical Smiles : Cc1=Cc(=Nn1C(=O)N(C)C)Oc(=O)N(C)C
Inchi Key : Rdbiywsvmrvksg-Uhfffaoysa-N
IUPAC : [1-(Dimethylcarbamoyl)-5-Methylpyrazol-3-Yl] N,N-Dimethylcarbamate
Pubchem ID : 12572
Smiles : Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 240.12
Volume : 232.772
Density : 1.032
nHA : 7
nHD : 0
nRot : 5
nRing : 1
Max Ring : 5
nHet: 7
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 0
TPSA : 67.67
logS : -2.189
logP: 1.137
logD7.4 : 1.297
ABSORPTION
Caco-2 Permeability : -4.508
MDCK Permeability : 0.0000308614
Pgp-inhibitor : 0
Pgp-substrate : 0.006
HIA : 0.939
F20% : 0.993
F30% : 0.968
DISTRIBUTION
PPB : 0.621445
VD : 0.796
BBB Penetration : 0.945
Fu : 0.457297
METABOLISM
CYP 1A2 inhibitor : 0.3
CYP 1A2 substrate : 0.328
CYP 2C19 inhibitor : 0.094
CYP 2C19 substrate : 0.953
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.211
CYP 2D6 inhibitor : 0.085
CYP 2D6 substrate : 0.591
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.76
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MEDICINAL CHEMISTRY
QED : 0.727
SAscore : 2.874
Fsp : 0.5
MCE-18 : 10
NPscore : -1.258
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.016
DILI : 0.909
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.962
FDAMDD : 0.033
Skin Sensitization : 0.557
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.026
Bioconcentration Factor : 0.153
IGC50 : 1.818
LC50FM : 3.522
LC50DM : 2.53
NR-AR : 0.645
NR-AR-LBD: 0.087
NR-AhR : 0.041
NR-Aromatase : 0.009
NR-ER : 0.158
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.004
SR-ARE : 0.067
SR-ATAD5 : 0.009
SR-HSE : 0.011
SR-MMP : 0.008
SR-p53 : 0.118
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.015
t1/2 : 0.871
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