Chemoinformaics analysis of METHYL VERATRATE
Molecular Weight | 196.202 | nRot | 3 |
Heavy Atom Molecular Weight | 184.106 | nRig | 7 |
Exact Molecular Weight | 196.074 | nRing | 1 |
Solubility: LogS | -2.933 | nHRing | 0 |
Solubility: LogP | 2.039 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 27.9095 |
nHD | 0 | BPOL | 18.1145 |
QED | 0.687 |
Synth | 1.376 |
Natural Product Likeliness | -0.27 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.164 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.505 |
MDCK | 0.0000379 |
BBB | 0.891 |
PPB | 0.591431 |
VDSS | 0.688 |
FU | 0.217191 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.722 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.342 |
CL | 10.261 |
T12 | 0.915 |
hERG | 0.085 |
Ames | 0.015 |
ROA | 0.018 |
SkinSen | 0.294 |
Carcinogencity | 0.044 |
EI | 0.943 |
Respiratory | 0.093 |
NR-Aromatase | 0.089 |
Antiviral | No |
Prediction | 0.865917 |