Chemoinformaics analysis of 1-METHYLQUINAZOLINE-2,4-DIONE


Molecular Weight 176.175 nRot 0
Heavy Atom Molecular Weight 168.111 nRig 1
Exact Molecular Weight 176.059 nRing 2
Solubility: LogS -1.985 nHRing 1
Solubility: LogP 2.362 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 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 2 No. of Arom Bond 11
nHA 3 APOL 24.1683
nHD 1 BPOL 12.0417
QED 0.52
Synth 1.65
Natural Product Likeliness 0.804
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0.004
HIA 0.005
CACO-2 -4.365
MDCK 0.0000221
BBB 0.998
PPB 0.818326
VDSS 0.695
FU 0.259306
CYP1A2-inh 0.861
CYP1A2-sub 0.899
CYP2c19-inh 0.35
CYP2c19-sub 0.797
CYP2c9-inh 0.186
CYP2c9-sub 0.91
CYP2d6-inh 0.014
CYP2d6-sub 0.576
CYP3a4-inh 0.024
CYP3a4-sub 0.153
CL 7.481
T12 0.789
hERG 0.053
Ames 0.006
ROA 0.042
SkinSen 0.44
Carcinogencity 0.114
EI 0.978
Respiratory 0.076
NR-Aromatase 0.009
Antiviral No
Prediction 0.76571