Chemoinformaics analysis of BENZYL 2-METHYLBUTANOATE
Molecular Weight | 192.258 | nRot | 4 |
Heavy Atom Molecular Weight | 176.13 | nRig | 1 |
Exact Molecular Weight | 192.115 | nRing | 1 |
Solubility: LogS | -4.203 | nHRing | 0 |
Solubility: LogP | 5.809 | 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 | 0.38 |
Synth | 2.411 |
Natural Product Likeliness | 0.776 |
NR-PPAR-gamma | 0.985 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0.012 |
HIA | 0.014 |
CACO-2 | -5.138 |
MDCK | 0.0000356 |
BBB | 0.085 |
PPB | 0.978813 |
VDSS | 0.505 |
FU | 0.0129541 |
CYP1A2-inh | 0.144 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.165 |
CYP2c9-sub | 0.986 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.015 |
CL | 4.116 |
T12 | 0.708 |
hERG | 0.052 |
Ames | 0.004 |
ROA | 0.006 |
SkinSen | 0.902 |
Carcinogencity | 0.053 |
EI | 0.963 |
Respiratory | 0.53 |
NR-Aromatase | 0.091 |
Antiviral | No |
Prediction | 0.656782 |