Chemoinformaics analysis of methyl brevifolincarboxylate
Molecular Weight | 306.226 | nRot | 1 |
Heavy Atom Molecular Weight | 296.146 | nRig | 17 |
Exact Molecular Weight | 306.038 | nRing | 3 |
Solubility: LogS | -3.992 | nHRing | 1 |
Solubility: LogP | 1.317 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 36.4639 |
nHD | 3 | BPOL | 16.1081 |
QED | 0.443 |
Synth | 3.686 |
Natural Product Likeliness | 0.945 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.056 |
HIA | 0.061 |
CACO-2 | -5.3 |
MDCK | 0.0000256 |
BBB | 0.008 |
PPB | 0.850082 |
VDSS | 0.947 |
FU | 0.166608 |
CYP1A2-inh | 0.858 |
CYP1A2-sub | 0.302 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.202 |
CYP2c9-sub | 0.111 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.019 |
CL | 1.581 |
T12 | 0.846 |
hERG | 0.001 |
Ames | 0.3 |
ROA | 0.112 |
SkinSen | 0.237 |
Carcinogencity | 0.276 |
EI | 0.209 |
Respiratory | 0.312 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.684806 |