OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Quinazoline


Physiochemical Properties
Molecular Weight 130.15 nRot 0
Heavy Atom Molecular Weight 124.102 nRig 1
Exact Molecular Weight 130.053 nRing 2
Solubility: LogS -3.915 nHRing 1
Solubility: LogP 2.404 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 0 No. of Arom Bond 11
nHA 2 APOL 19.5608
nHD 0 BPOL 8.29924
Medicinal Chemistry Properties
QED 0.533
Synth 2.558
Natural Product Likeliness -0.526
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.253
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.479
Distribution
MDCK 0.0000194
BBB 0.429
PPB 0.852605
VDSS 2.806
Metabolism
FU 0.079376
CYP1A2-inh 0.912
CYP1A2-sub 0.918
CYP2c19-inh 0.895
CYP2c19-sub 0.883
CYP2c9-inh 0.292
CYP2c9-sub 0.466
CYP2d6-inh 0.005
CYP2d6-sub 0.38
CYP3a4-inh 0.011
CYP3a4-sub 0.414
Excretion
CL 3.699
T12 0.797
Toxicity
hERG 0.017
Ames 0.014
ROA 0.333
SkinSen 0.515
Carcinogencity 0.503
EI 0.917
Respiratory 0.947
NR-Aromatase 0.031
Antiviral Prediction
Antiviral No
Prediction 0.772308
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