Chemoinformaics analysis of nigellic acid
Molecular Weight | 280.32 | nRot | 4 |
Heavy Atom Molecular Weight | 260.16 | nRig | 11 |
Exact Molecular Weight | 280.131 | nRing | 1 |
Solubility: LogS | -1.489 | nHRing | 0 |
Solubility: LogP | 1.076 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 42.3959 |
nHD | 3 | BPOL | 21.8001 |
QED | 0.462 |
Synth | 4.305 |
Natural Product Likeliness | 2.384 |
NR-PPAR-gamma | 0.609 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.016 |
HIA | 0.311 |
CACO-2 | -5.174 |
MDCK | 0.0000207 |
BBB | 0.516 |
PPB | 0.593552 |
VDSS | 0.662 |
FU | 0.243917 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.83 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.109 |
CL | 3.549 |
T12 | 0.881 |
hERG | 0.011 |
Ames | 0.063 |
ROA | 0.093 |
SkinSen | 0.946 |
Carcinogencity | 0.04 |
EI | 0.181 |
Respiratory | 0.752 |
NR-Aromatase | 0.2 |
Antiviral | Yes |
Prediction | 0.887644 |