Chemoinformaics analysis of LIGNOCERILIC-ACID
Molecular Weight | 554.501 | nRot | 10 |
Heavy Atom Molecular Weight | 524.261 | nRig | 22 |
Exact Molecular Weight | 554.164 | nRing | 3 |
Solubility: LogS | -1.582 | nHRing | 2 |
Solubility: LogP | -0.552 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 72.9818 |
nHD | 6 | BPOL | 41.3802 |
QED | 0.144 |
Synth | 4.589 |
Natural Product Likeliness | 1.297 |
NR-PPAR-gamma | 0.567 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.98 |
HIA | 0.991 |
CACO-2 | -6.132 |
MDCK | 0.0000992 |
BBB | 0.449 |
PPB | 0.599817 |
VDSS | 0.272 |
FU | 0.383876 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.18 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.032 |
CL | 1.613 |
T12 | 0.821 |
hERG | 0.013 |
Ames | 0.598 |
ROA | 0.193 |
SkinSen | 0.812 |
Carcinogencity | 0.188 |
EI | 0.008 |
Respiratory | 0.049 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.763554 |