Canonical Smiles : CNC1=C(C=C(C=C1)C2CCN3C2=NC4=CC=CC=C4C3)C(=O)OC
Inchi Key : UYHHGHQLVKQIQK-UHFFFAOYSA-N
IUPAC : methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate
Pubchem ID : 5316460
Smiles : CNc1ccc(C2CCN3Cc4ccccc4N=C23)cc1C(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 335.16
Volume : 349.729
Density : 0.958
nHA : 5
nHD : 1
nRot : 4
nRing : 4
Max Ring : 13
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.182
Stereo Centers : 1
TPSA : 53.93
logS : -4.86
logP: 3.721
logD7.4 : 3.274
ABSORPTION
Caco-2 Permeability : -4.957
MDCK Permeability : 0.0000219608
Pgp-inhibitor : 0.948
Pgp-substrate : 0.055
HIA : 0.005
F20% : 0.002
F30% : 0.046
DISTRIBUTION
PPB : 0.953231
VD : 1.352
BBB Penetration : 0.81
Fu : 0.0403165
METABOLISM
CYP 1A2 inhibitor : 0.747
CYP 1A2 substrate : 0.914
CYP 2C19 inhibitor : 0.942
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.797
CYP 2C9 substrate : 0.883
CYP 2D6 inhibitor : 0.607
CYP 2D6 substrate : 0.892
CYP 3A4 inhibitor : 0.892
CYP 3A4 substrate : 0.749
|
|
MEDICINAL CHEMISTRY
QED : 0.872
SAscore : 3.151
Fsp : 0.3
MCE-18 : 69.462
NPscore : 0.107
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 : 0.294
H-HT : 0.949
DILI : 0.599
AMES Toxicity : 0.758
Rat Oral Acute Toxicity : 0.601
FDAMDD : 0.733
Skin Sensitization : 0.264
Carcinogencity : 0.773
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.794
Bioconcentration Factor : 0.792
IGC50 : 4.17
LC50FM : 4.497
LC50DM : 5.495
NR-AR : 0.046
NR-AR-LBD: 0.012
NR-AhR : 0.929
NR-Aromatase : 0.33
NR-ER : 0.851
NR-ER-LBD : 0.538
NR-PPAR-gamma : 0.296
SR-ARE : 0.279
SR-ATAD5 : 0.552
SR-HSE : 0.355
SR-MMP : 0.848
SR-p53 : 0.391
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.714
t1/2 : 0.251
|