Chemoinformaics analysis of Lignoceric-Acid
Molecular Weight | 592.85 | nRot | 24 |
Heavy Atom Molecular Weight | 539.426 | nRig | 7 |
Exact Molecular Weight | 592.373 | nRing | 1 |
Solubility: LogS | -7.981 | nHRing | 0 |
Solubility: LogP | 12.191 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 53 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 98.699 |
nHD | 0 | BPOL | 76.779 |
QED | 0.039 |
Synth | 2.737 |
Natural Product Likeliness | -0.053 |
NR-PPAR-gamma | 0.327 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -5.462 |
MDCK | 0.0000049 |
BBB | 0.002 |
PPB | 1.01607 |
VDSS | 8.257 |
FU | 0.000934611 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.079 |
CYP2c9-sub | 0.998 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.184 |
CYP3a4-sub | 0.013 |
CL | 3.811 |
T12 | 0.008 |
hERG | 0.101 |
Ames | 0.023 |
ROA | 0.162 |
SkinSen | 0.965 |
Carcinogencity | 0.04 |
EI | 0.98 |
Respiratory | 0.434 |
NR-Aromatase | 0.278 |
Antiviral | Yes |
Prediction | 0.772956 |