Chemoinformaics analysis of Methylricinoleate
Molecular Weight | 312.494 | nRot | 15 |
Heavy Atom Molecular Weight | 276.206 | nRig | 2 |
Exact Molecular Weight | 312.266 | nRing | 0 |
Solubility: LogS | -5.497 | nHRing | 0 |
Solubility: LogP | 5.864 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 58.1405 |
nHD | 1 | BPOL | 38.7195 |
QED | 0.258 |
Synth | 2.723 |
Natural Product Likeliness | 1.485 |
NR-PPAR-gamma | 0.767 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.879 |
HIA | 0.013 |
CACO-2 | -4.629 |
MDCK | 0.0000286 |
BBB | 0.292 |
PPB | 0.965611 |
VDSS | 0.745 |
FU | 0.021411 |
CYP1A2-inh | 0.829 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.385 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.404 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.532 |
CYP3a4-sub | 0.06 |
CL | 10.094 |
T12 | 0.483 |
hERG | 0.146 |
Ames | 0.005 |
ROA | 0.003 |
SkinSen | 0.963 |
Carcinogencity | 0.105 |
EI | 0.848 |
Respiratory | 0.356 |
NR-Aromatase | 0.063 |
Antiviral | No |
Prediction | 0.53154 |