Chemoinformaics analysis of NICOTIANAMINE
Molecular Weight | 303.315 | nRot | 10 |
Heavy Atom Molecular Weight | 282.147 | nRig | 7 |
Exact Molecular Weight | 303.143 | nRing | 1 |
Solubility: LogS | -1.693 | nHRing | 1 |
Solubility: LogP | -5.225 | No. of Aliphatic Rings | 1 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 42.1547 |
nHD | 5 | BPOL | 25.3813 |
QED | 0.32 |
Synth | 3.467 |
Natural Product Likeliness | 0.325 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.039 |
HIA | 0.984 |
CACO-2 | -6.548 |
MDCK | 0.00206063 |
BBB | 0.371 |
PPB | 0.097073 |
VDSS | 0.606 |
FU | 0.914973 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 4.942 |
T12 | 0.55 |
hERG | 0.011 |
Ames | 0.017 |
ROA | 0.003 |
SkinSen | 0.174 |
Carcinogencity | 0.028 |
EI | 0.034 |
Respiratory | 0.054 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.700077 |