Canonical Smiles : CC(=CCOC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3)C
Inchi Key : CPMFTHYYYPZYOB-UHFFFAOYSA-N
IUPAC : 5-[4-(3-methylbut-2-enoxy)phenyl]-2-pyridin-3-yl-1,3-oxazole
Pubchem ID : 617263
Smiles : CC(C)=CCOc1ccc(-c2cnc(-c3cccnc3)o2)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.14
Volume : 327.357
Density : 0.935
nHA : 4
nHD : 0
nRot : 5
nRing : 3
Max Ring : 6
nHet: 4
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 0
TPSA : 48.15
logS : -3.829
logP: 4.843
logD7.4 : 3.973
ABSORPTION
Caco-2 Permeability : -4.485
MDCK Permeability : 0.0000142825
Pgp-inhibitor : 0.988
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.032
F30% : 0.987
DISTRIBUTION
PPB : 0.965962
VD : 3.252
BBB Penetration : 0.119
Fu : 0.0468168
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.925
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.807
CYP 2C9 substrate : 0.852
CYP 2D6 inhibitor : 0.696
CYP 2D6 substrate : 0.547
CYP 3A4 inhibitor : 0.913
CYP 3A4 substrate : 0.2
|
|
MEDICINAL CHEMISTRY
QED : 0.638
SAscore : 2.291
Fsp : 0.158
MCE-18 : 15
NPscore : -0.404
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.306
H-HT : 0.939
DILI : 0.976
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.061
Skin Sensitization : 0.139
Carcinogencity : 0.184
Eye Corrosion : 0.003
Eye Irritation : 0.086
Respiratory Toxicity : 0.187
Bioconcentration Factor : 2.295
IGC50 : 4.105
LC50FM : 6.062
LC50DM : 5.494
NR-AR : 0.02
NR-AR-LBD: 0.024
NR-AhR : 0.951
NR-Aromatase : 0.98
NR-ER : 0.971
NR-ER-LBD : 0.101
NR-PPAR-gamma : 0.028
SR-ARE : 0.933
SR-ATAD5 : 0.983
SR-HSE : 0.841
SR-MMP : 0.645
SR-p53 : 0.535
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 10.339
t1/2 : 0.1
|