Canonical Smiles : CC1=C(N=C2N1CCC2)C3=CC=C(C=C3)OC.Br
Inchi Key : GTKRQORDFWALNE-UHFFFAOYSA-N
IUPAC : 2-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole;hydrobromide
Pubchem ID : 16682547
Smiles : COc1ccc(-c2nc3n(c2C)CCC3)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.13
Volume : 242.632
Density : 0.94
nHA : 3
nHD : 0
nRot : 2
nRing : 3
Max Ring : 8
nHet: 3
fChar : 0
nRig : 15
Flexibility : 0.133
Stereo Centers : 0
TPSA : 27.05
logS : -2.303
logP: 2.394
logD7.4 : 2.325
ABSORPTION
Caco-2 Permeability : -4.695
MDCK Permeability : 0.0000202745
Pgp-inhibitor : 0.109
Pgp-substrate : 0.005
HIA : 0.004
F20% : 0.164
F30% : 0.186
DISTRIBUTION
PPB : 0.830633
VD : 0.842
BBB Penetration : 0.918
Fu : 0.0714724
METABOLISM
CYP 1A2 inhibitor : 0.922
CYP 1A2 substrate : 0.945
CYP 2C19 inhibitor : 0.761
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0.532
CYP 2C9 substrate : 0.671
CYP 2D6 inhibitor : 0.348
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.816
CYP 3A4 substrate : 0.623
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MEDICINAL CHEMISTRY
QED : 0.79
SAscore : 2.129
Fsp : 0.357
MCE-18 : 34.737
NPscore : -0.987
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 : 0.177
H-HT : 0.193
DILI : 0.243
AMES Toxicity : 0.871
Rat Oral Acute Toxicity : 0.279
FDAMDD : 0.466
Skin Sensitization : 0.092
Carcinogencity : 0.9
Eye Corrosion : 0.003
Eye Irritation : 0.065
Respiratory Toxicity : 0.592
Bioconcentration Factor : 2.106
IGC50 : 3.744
LC50FM : 4.415
LC50DM : 5.768
NR-AR : 0.092
NR-AR-LBD: 0.011
NR-AhR : 0.558
NR-Aromatase : 0.204
NR-ER : 0.393
NR-ER-LBD : 0.132
NR-PPAR-gamma : 0.007
SR-ARE : 0.481
SR-ATAD5 : 0.511
SR-HSE : 0.079
SR-MMP : 0.095
SR-p53 : 0.598
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 : 1
EXCRETION
CL : 10.93
t1/2 : 0.712
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