Chemoinformaics analysis of Gorlic acid
Molecular Weight | 278.436 | nRot | 12 |
Heavy Atom Molecular Weight | 248.196 | nRig | 7 |
Exact Molecular Weight | 278.225 | nRing | 1 |
Solubility: LogS | -4.433 | nHRing | 0 |
Solubility: LogP | 6.05 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 51.6678 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.378 |
Synth | 2.985 |
Natural Product Likeliness | 1.651 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.049 |
CACO-2 | -5.043 |
MDCK | 0.0000261 |
BBB | 0.081 |
PPB | 0.998723 |
VDSS | 0.915 |
FU | 0.00731438 |
CYP1A2-inh | 0.172 |
CYP1A2-sub | 0.278 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.213 |
CYP3a4-sub | 0.034 |
CL | 1.977 |
T12 | 0.763 |
hERG | 0.018 |
Ames | 0.002 |
ROA | 0.01 |
SkinSen | 0.943 |
Carcinogencity | 0.089 |
EI | 0.96 |
Respiratory | 0.603 |
NR-Aromatase | 0.104 |
Antiviral | Yes |
Prediction | 0.64116 |