Canonical Smiles : CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3=O)C(=O)OC
Inchi Key : FZKRWTVMKFSFSG-UHFFFAOYSA-N
IUPAC : methyl 2-(methylamino)-5-(9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-yl)benzoate
Pubchem ID : 442884
Smiles : CNc1ccc(C2CCn3c2nc2ccccc2c3=O)cc1C(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 349.14
Volume : 355.883
Density : 0.981
nHA : 6
nHD : 1
nRot : 4
nRing : 4
Max Ring : 13
nHet: 6
fChar : 0
nRig : 23
Flexibility : 0.174
Stereo Centers : 1
TPSA : 73.22
logS : -4.965
logP: 3.121
logD7.4 : 2.418
ABSORPTION
Caco-2 Permeability : -4.866
MDCK Permeability : 0.0000149682
Pgp-inhibitor : 0.365
Pgp-substrate : 0.067
HIA : 0.004
F20% : 0.006
F30% : 0.644
DISTRIBUTION
PPB : 0.94599
VD : 0.787
BBB Penetration : 0.61
Fu : 0.0690079
METABOLISM
CYP 1A2 inhibitor : 0.84
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.944
CYP 2C19 substrate : 0.71
CYP 2C9 inhibitor : 0.921
CYP 2C9 substrate : 0.738
CYP 2D6 inhibitor : 0.363
CYP 2D6 substrate : 0.794
CYP 3A4 inhibitor : 0.898
CYP 3A4 substrate : 0.805
|
|
MEDICINAL CHEMISTRY
QED : 0.736
SAscore : 2.878
Fsp : 0.25
MCE-18 : 71.28
NPscore : -0.142
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.208
H-HT : 0.878
DILI : 0.753
AMES Toxicity : 0.811
Rat Oral Acute Toxicity : 0.106
FDAMDD : 0.915
Skin Sensitization : 0.095
Carcinogencity : 0.956
Eye Corrosion : 0.003
Eye Irritation : 0.039
Respiratory Toxicity : 0.302
Bioconcentration Factor : 1.077
IGC50 : 4.566
LC50FM : 5.548
LC50DM : 6.377
NR-AR : 0.065
NR-AR-LBD: 0.011
NR-AhR : 0.94
NR-Aromatase : 0.035
NR-ER : 0.564
NR-ER-LBD : 0.077
NR-PPAR-gamma : 0.01
SR-ARE : 0.116
SR-ATAD5 : 0.621
SR-HSE : 0.157
SR-MMP : 0.508
SR-p53 : 0.772
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.618
t1/2 : 0.111
|