Canonical Smiles : C1C(C1C(F)(F)F)C(=O)NC2=NC=C3C(=C2)C=C(N=C3Cl)Cl
Inchi Key : LMVAVWLSDVKKIA-UHFFFAOYSA-N
IUPAC : N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-(trifluoromethyl)cyclopropane-1-carboxamide
Pubchem ID : 135344740
Smiles : C1C(C1C(F)(F)F)C(=O)NC2=NC=C3C(=C2)C=C(N=C3Cl)Cl
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 349
Volume : 282.321
Density : 1.236
nHA : 4
nHD : 1
nRot : 3
nRing : 3
Max Ring : 10
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.188
Stereo Centers : 2
TPSA : 58.11
logS : -4.475
logP: 3.063
logD7.4 : 3.645
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000204234
Pgp-inhibitor : 0.006
Pgp-substrate : 0
HIA : 0.003
F20% : 0.001
F30% : 0.01
DISTRIBUTION
PPB : 0.983996
VD : 1.82
BBB Penetration : 0.414
Fu : 0.00939412
METABOLISM
CYP 1A2 inhibitor : 0.94
CYP 1A2 substrate : 0.96
CYP 2C19 inhibitor : 0.503
CYP 2C19 substrate : 0.632
CYP 2C9 inhibitor : 0.862
CYP 2C9 substrate : 0.924
CYP 2D6 inhibitor : 0.292
CYP 2D6 substrate : 0.525
CYP 3A4 inhibitor : 0.358
CYP 3A4 substrate : 0.628
|
|
MEDICINAL CHEMISTRY
QED : 0.801
SAscore : 4.424
Fsp : 0.308
MCE-18 : 67.059
NPscore : -0.738
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.192
H-HT : 0.978
DILI : 0.944
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.102
FDAMDD : 0.941
Skin Sensitization : 0.094
Carcinogencity : 0.618
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.939
Bioconcentration Factor : 1.571
IGC50 : 4.49
LC50FM : 5.367
LC50DM : 6.133
NR-AR : 0.132
NR-AR-LBD: 0.003
NR-AhR : 0.943
NR-Aromatase : 0.939
NR-ER : 0.116
NR-ER-LBD : 0.203
NR-PPAR-gamma : 0.029
SR-ARE : 0.693
SR-ATAD5 : 0.064
SR-HSE : 0.887
SR-MMP : 0.736
SR-p53 : 0.874
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 3
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.876
t1/2 : 0.235
|