Chemoinformaics analysis of BIS(2-Methylpropyl)ester
Molecular Weight | 322.405 | nRot | 6 |
Heavy Atom Molecular Weight | 296.197 | nRig | 8 |
Exact Molecular Weight | 322.189 | nRing | 1 |
Solubility: LogS | -4.58 | nHRing | 0 |
Solubility: LogP | 4.441 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.1346 |
nHD | 2 | BPOL | 32.4314 |
QED | 0.813 |
Synth | 2.08 |
Natural Product Likeliness | -1.194 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.197 |
Pgp-sub | 0.41 |
HIA | 0.033 |
CACO-2 | -4.469 |
MDCK | 0.0000755 |
BBB | 0.767 |
PPB | 0.957651 |
VDSS | 1.063 |
FU | 0.0273836 |
CYP1A2-inh | 0.294 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.643 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.759 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.411 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.354 |
CL | 5.999 |
T12 | 0.827 |
hERG | 0.061 |
Ames | 0.17 |
ROA | 0.036 |
SkinSen | 0.887 |
Carcinogencity | 0.098 |
EI | 0.085 |
Respiratory | 0.11 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.830318 |