Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid, diheptyl ester
Molecular Weight | 362.51 | nRot | 14 |
Heavy Atom Molecular Weight | 328.238 | nRig | 8 |
Exact Molecular Weight | 362.246 | nRing | 1 |
Solubility: LogS | -6.901 | nHRing | 0 |
Solubility: LogP | 7.188 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 62.619 |
nHD | 0 | BPOL | 39.317 |
QED | 0.303 |
Synth | 1.919 |
Natural Product Likeliness | -0.084 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.963 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.757 |
MDCK | 0.0000202 |
BBB | 0.022 |
PPB | 0.98113 |
VDSS | 1.675 |
FU | 0.0151428 |
CYP1A2-inh | 0.415 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.693 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.259 |
CYP2c9-sub | 0.76 |
CYP2d6-inh | 0.551 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.065 |
CL | 9.064 |
T12 | 0.077 |
hERG | 0.241 |
Ames | 0.005 |
ROA | 0.002 |
SkinSen | 0.938 |
Carcinogencity | 0.265 |
EI | 0.987 |
Respiratory | 0.047 |
NR-Aromatase | 0.165 |
Antiviral | Yes |
Prediction | 0.833788 |