Chemoinformaics analysis of 2-METHYL-3-OXY-GAMMA-PYRONE


Molecular Weight 126.111 nRot 0
Heavy Atom Molecular Weight 120.063 nRig 7
Exact Molecular Weight 126.032 nRing 1
Solubility: LogS -0.979 nHRing 1
Solubility: LogP 0.114 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 16.4268
nHD 1 BPOL 8.62324
QED 0.555
Synth 2.706
Natural Product Likeliness 0.919
NR-PPAR-gamma 0.055
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.033
HIA 0.005
CACO-2 -4.594
MDCK 0.0000243
BBB 0.261
PPB 0.833214
VDSS 0.701
FU 0.379393
CYP1A2-inh 0.344
CYP1A2-sub 0.733
CYP2c19-inh 0.092
CYP2c19-sub 0.461
CYP2c9-inh 0.032
CYP2c9-sub 0.704
CYP2d6-inh 0.025
CYP2d6-sub 0.531
CYP3a4-inh 0.014
CYP3a4-sub 0.245
CL 10.211
T12 0.848
hERG 0.054
Ames 0.036
ROA 0.33
SkinSen 0.548
Carcinogencity 0.788
EI 0.943
Respiratory 0.453
NR-Aromatase 0.133
Antiviral No
Prediction 0.851682