Chemoinformaics analysis of NICOTINIC-ACID
Molecular Weight | 123.111 | nRot | 1 |
Heavy Atom Molecular Weight | 118.071 | nRig | 7 |
Exact Molecular Weight | 123.032 | nRing | 1 |
Solubility: LogS | -0.774 | nHRing | 1 |
Solubility: LogP | 0.405 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 16.058 |
nHD | 1 | BPOL | 7.02403 |
QED | 0.6 |
Synth | 1.585 |
Natural Product Likeliness | -0.711 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -5.316 |
MDCK | 0.0000135 |
BBB | 0.241 |
PPB | 0.160694 |
VDSS | 0.484 |
FU | 0.83949 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.14 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.105 |
CL | 3.502 |
T12 | 0.829 |
hERG | 0.048 |
Ames | 0.024 |
ROA | 0.419 |
SkinSen | 0.76 |
Carcinogencity | 0.077 |
EI | 0.994 |
Respiratory | 0.209 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.82746 |