Canonical Smiles : C1=CC=C2C(=C1)C(=O)NC(=N2)Cl
Inchi Key : CNGRGEDXKHIFIL-UHFFFAOYSA-N
IUPAC : 2-chloro-3H-quinazolin-4-one
Pubchem ID : 135443232
Smiles : O=c1[nH]c(Cl)nc2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.01
Volume : 162.624
Density : 1.107
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 45.75
logS : -2.689
logP: 1.405
logD7.4 : 1.526
ABSORPTION
Caco-2 Permeability : -4.486
MDCK Permeability : 0.0000412537
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.868229
VD : 0.388
BBB Penetration : 0.156
Fu : 0.070769
METABOLISM
CYP 1A2 inhibitor : 0.977
CYP 1A2 substrate : 0.912
CYP 2C19 inhibitor : 0.536
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.2
CYP 2C9 substrate : 0.124
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.118
CYP 3A4 inhibitor : 0.031
CYP 3A4 substrate : 0.24
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 2.221
Fsp : 0
MCE-18 : 10
NPscore : -0.825
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.322
DILI : 0.964
AMES Toxicity : 0.163
Rat Oral Acute Toxicity : 0.175
FDAMDD : 0.025
Skin Sensitization : 0.22
Carcinogencity : 0.77
Eye Corrosion : 0.026
Eye Irritation : 0.976
Respiratory Toxicity : 0.685
Bioconcentration Factor : 0.601
IGC50 : 3.079
LC50FM : 4.275
LC50DM : 5.643
NR-AR : 0.041
NR-AR-LBD: 0.003
NR-AhR : 0.557
NR-Aromatase : 0.009
NR-ER : 0.076
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.066
SR-ATAD5 : 0.255
SR-HSE : 0.006
SR-MMP : 0.028
SR-p53 : 0.221
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.188
t1/2 : 0.762
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