Chemoinformaics analysis of 1-METHYLQUINAZOLIN-4-ONE


Molecular Weight 160.176 nRot 0
Heavy Atom Molecular Weight 152.112 nRig 5
Exact Molecular Weight 160.064 nRing 2
Solubility: LogS -3.279 nHRing 1
Solubility: LogP 3.885 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 23.3663
nHD 0 BPOL 11.7437
QED 0.724
Synth 2.776
Natural Product Likeliness 0.759
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.553
MDCK 0.0000291
BBB 0.613
PPB 0.977831
VDSS 3.03
FU 0.0383425
CYP1A2-inh 0.827
CYP1A2-sub 0.904
CYP2c19-inh 0.156
CYP2c19-sub 0.783
CYP2c9-inh 0.32
CYP2c9-sub 0.899
CYP2d6-inh 0.026
CYP2d6-sub 0.836
CYP3a4-inh 0.036
CYP3a4-sub 0.147
CL 10.959
T12 0.647
hERG 0.004
Ames 0.015
ROA 0.106
SkinSen 0.54
Carcinogencity 0.164
EI 0.831
Respiratory 0.23
NR-Aromatase 0.844
Antiviral No
Prediction 0.780665