Canonical Smiles : C1=CC=C2C(=C1)C=NC=N2
Inchi Key : JWVCLYRUEFBMGU-UHFFFAOYSA-N
IUPAC : quinazoline
Pubchem ID : 9210
Smiles : C1=CC=C2C(=C1)C=NC=N2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.05
Volume : 138.623
Density : 0.938
nHA : 2
nHD : 0
nRot : 0
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 11
Flexibility : 0
Stereo Centers : 0
TPSA : 25.78
logS : -0.697
logP: 1.189
logD7.4 : 1.346
ABSORPTION
Caco-2 Permeability : -4.224
MDCK Permeability : 0.0000364468
Pgp-inhibitor : 0.001
Pgp-substrate : 0.004
HIA : 0.011
F20% : 0.89
F30% : 0.134
DISTRIBUTION
PPB : 0.72874
VD : 1.962
BBB Penetration : 0.84
Fu : 0.316465
METABOLISM
CYP 1A2 inhibitor : 0.986
CYP 1A2 substrate : 0.471
CYP 2C19 inhibitor : 0.517
CYP 2C19 substrate : 0.369
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.622
CYP 2D6 inhibitor : 0.063
CYP 2D6 substrate : 0.316
CYP 3A4 inhibitor : 0.613
CYP 3A4 substrate : 0.284
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MEDICINAL CHEMISTRY
QED : 0.541
SAscore : 1.773
Fsp : 0
MCE-18 : 8
NPscore : -1.373
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 : 0.047
H-HT : 0.093
DILI : 0.961
AMES Toxicity : 0.173
Rat Oral Acute Toxicity : 0.712
FDAMDD : 0.081
Skin Sensitization : 0.944
Carcinogencity : 0.303
Eye Corrosion : 0.319
Eye Irritation : 0.989
Respiratory Toxicity : 0.797
Bioconcentration Factor : 0.856
IGC50 : 2.849
LC50FM : 3.077
LC50DM : 3.017
NR-AR : 0.061
NR-AR-LBD: 0.002
NR-AhR : 0.788
NR-Aromatase : 0.88
NR-ER : 0.172
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.008
SR-ARE : 0.077
SR-ATAD5 : 0.844
SR-HSE : 0.729
SR-MMP : 0.05
SR-p53 : 0.042
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.716
t1/2 : 0.706
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