Chemoinformaics analysis of HEXANEDIOIC ACID
Molecular Weight | 292.284 | nRot | 10 |
Heavy Atom Molecular Weight | 272.124 | nRig | 7 |
Exact Molecular Weight | 292.116 | nRing | 0 |
Solubility: LogS | -3.265 | nHRing | 0 |
Solubility: LogP | 3.32 | No. of Aliphatic Rings | 0 |
Acid Count | 4 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | 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 | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.7919 |
nHD | 4 | BPOL | 23.5361 |
QED | 0.55 |
Synth | 1.823 |
Natural Product Likeliness | 0.592 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.023 |
HIA | 0.003 |
CACO-2 | -4.177 |
MDCK | 0.0000175 |
BBB | 0.539 |
PPB | 0.875024 |
VDSS | 2.534 |
FU | 0.147436 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.843 |
CYP2c19-sub | 0.653 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.138 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.382 |
CL | 11.14 |
T12 | 0.828 |
hERG | 0.063 |
Ames | 0.014 |
ROA | 0.024 |
SkinSen | 0.835 |
Carcinogencity | 0.215 |
EI | 0.99 |
Respiratory | 0.065 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.545592 |