Chemoinformaics analysis of parasorbic-acid
Molecular Weight | 317.3 | nRot | 0 |
Heavy Atom Molecular Weight | 306.212 | nRig | 0 |
Exact Molecular Weight | 317.069 | nRing | 6 |
Solubility: LogS | -7.372 | nHRing | 3 |
Solubility: LogP | 9.157 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 21 |
nHA | 5 | APOL | 43.3727 |
nHD | 0 | BPOL | 19.1193 |
QED | 0.306 |
Synth | 3.082 |
Natural Product Likeliness | 0.508 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.031 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.579 |
MDCK | 0.00000661 |
BBB | 0.372 |
PPB | 0.984029 |
VDSS | 3.049 |
FU | 0.0204279 |
CYP1A2-inh | 0.156 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.252 |
CYP2c19-sub | 0.534 |
CYP2c9-inh | 0.238 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.098 |
CL | 6.381 |
T12 | 0.022 |
hERG | 0.056 |
Ames | 0.004 |
ROA | 0.012 |
SkinSen | 0.95 |
Carcinogencity | 0.03 |
EI | 0.926 |
Respiratory | 0.125 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.715713 |