Chemoinformaics analysis of Methyl 5-phenylvalerate
Molecular Weight | 192.258 | nRot | 5 |
Heavy Atom Molecular Weight | 176.13 | nRig | 7 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -3.156 | nHRing | 0 |
Solubility: LogP | 2.975 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 32.3127 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.529 |
Synth | 1.403 |
Natural Product Likeliness | 0.104 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.466 |
MDCK | 0.0000275 |
BBB | 0.95 |
PPB | 0.862861 |
VDSS | 0.96 |
FU | 0.0839278 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.263 |
CYP2c9-inh | 0.659 |
CYP2c9-sub | 0.55 |
CYP2d6-inh | 0.109 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.357 |
CL | 10.455 |
T12 | 0.852 |
hERG | 0.096 |
Ames | 0.013 |
ROA | 0.029 |
SkinSen | 0.93 |
Carcinogencity | 0.262 |
EI | 0.944 |
Respiratory | 0.134 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.667951 |