Chemoinformaics analysis of 2-Methylbutyl 3-phenylpropanoate
Molecular Weight | 220.312 | nRot | 6 |
Heavy Atom Molecular Weight | 200.152 | nRig | 7 |
Exact Molecular Weight | 220.146 | nRing | 1 |
Solubility: LogS | -4.116 | nHRing | 0 |
Solubility: LogP | 3.929 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 38.3199 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.688 |
Synth | 2.143 |
Natural Product Likeliness | 0.206 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.383 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.483 |
MDCK | 0.0000266 |
BBB | 0.44 |
PPB | 0.93984 |
VDSS | 1.019 |
FU | 0.0421351 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.904 |
CYP2c19-sub | 0.169 |
CYP2c9-inh | 0.776 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0.198 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.395 |
CL | 12.034 |
T12 | 0.812 |
hERG | 0.098 |
Ames | 0.018 |
ROA | 0.045 |
SkinSen | 0.939 |
Carcinogencity | 0.401 |
EI | 0.958 |
Respiratory | 0.13 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.768296 |