Chemoinformaics analysis of NERVONIC-ACID
Molecular Weight | 267.234 | nRot | 4 |
Heavy Atom Molecular Weight | 250.098 | nRig | 7 |
Exact Molecular Weight | 267.095 | nRing | 1 |
Solubility: LogS | -0.49 | nHRing | 1 |
Solubility: LogP | -2.24 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 33.8815 |
nHD | 7 | BPOL | 19.0885 |
QED | 0.267 |
Synth | 4.538 |
Natural Product Likeliness | 1.885 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.611 |
HIA | 0.959 |
CACO-2 | -6.366 |
MDCK | 0.00189161 |
BBB | 0.593 |
PPB | 0.0781085 |
VDSS | 0.406 |
FU | 0.819358 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.01 |
CL | 1.535 |
T12 | 0.717 |
hERG | 0.074 |
Ames | 0.015 |
ROA | 0.011 |
SkinSen | 0.039 |
Carcinogencity | 0.002 |
EI | 0.01 |
Respiratory | 0.053 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.743321 |