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Details of : 4-Hydroxyquinazoline
Canonical Smiles : C1=Cc=C2C(=C1)C(=O)Nc=N2
Inchi Key : Qmnudyfkzybwqx-Uhfffaoysa-N
IUPAC : 3H-Quinazolin-4-One
Pubchem ID : 135408753
Smiles : O=c1[nH]cnc2ccccc12
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.05
Volume : 147.413
Density : 0.991
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 45.75
logS : -2.006
logP: 0.597
logD7.4 : 0.814
ABSORPTION
Caco-2 Permeability : -4.457
MDCK Permeability : 0.0000154817
Pgp-inhibitor : 0
Pgp-substrate : 0.062
HIA : 0.015
F20% : 0.022
F30% : 0.022
DISTRIBUTION
PPB : 0.348789
VD : 0.892
BBB Penetration : 0.551
Fu : 0.542185
METABOLISM
CYP 1A2 inhibitor : 0.882
CYP 1A2 substrate : 0.531
CYP 2C19 inhibitor : 0.136
CYP 2C19 substrate : 0.321
CYP 2C9 inhibitor : 0.034
CYP 2C9 substrate : 0.798
CYP 2D6 inhibitor : 0.064
CYP 2D6 substrate : 0.129
CYP 3A4 inhibitor : 0.102
CYP 3A4 substrate : 0.227
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 2.02
Fsp : 0
MCE-18 : 9
NPscore : -0.866
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 : 0.057
H-HT : 0.401
DILI : 0.952
AMES Toxicity : 0.228
Rat Oral Acute Toxicity : 0.855
FDAMDD : 0.02
Skin Sensitization : 0.48
Carcinogencity : 0.096
Eye Corrosion : 0.034
Eye Irritation : 0.981
Respiratory Toxicity : 0.574
Bioconcentration Factor : 0.495
IGC50 : 2.507
LC50FM : 3.097
LC50DM : 4.167
NR-AR : 0.033
NR-AR-LBD: 0.002
NR-AhR : 0.5
NR-Aromatase : 0.421
NR-ER : 0.08
NR-ER-LBD : 0.105
NR-PPAR-gamma : 0.004
SR-ARE : 0.135
SR-ATAD5 : 0.747
SR-HSE : 0.47
SR-MMP : 0.089
SR-p53 : 0.288
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 : 9.693
t1/2 : 0.894
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