Chemoinformaics analysis of 2-BENZYL-4-METHOXYQUINAZOLINE


Molecular Weight 250.301 nRot 3
Heavy Atom Molecular Weight 236.189 nRig 17
Exact Molecular Weight 250.111 nRing 3
Solubility: LogS -4.136 nHRing 1
Solubility: LogP 3.865 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 1 No. of Arom Bond 17
nHA 3 APOL 39.0571
nHD 0 BPOL 18.0609
QED 0.715
Synth 1.82
Natural Product Likeliness -0.985
NR-PPAR-gamma 0.085
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.678
MDCK 0.000035
BBB 0.413
PPB 0.970852
VDSS 0.801
FU 0.0170908
CYP1A2-inh 0.964
CYP1A2-sub 0.784
CYP2c19-inh 0.95
CYP2c19-sub 0.097
CYP2c9-inh 0.885
CYP2c9-sub 0.22
CYP2d6-inh 0.094
CYP2d6-sub 0.332
CYP3a4-inh 0.779
CYP3a4-sub 0.868
CL 6.822
T12 0.585
hERG 0.061
Ames 0.333
ROA 0.126
SkinSen 0.243
Carcinogencity 0.245
EI 0.155
Respiratory 0.93
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.69032