Chemoinformaics analysis of nectandrin-B
Molecular Weight | 344.407 | nRot | 4 |
Heavy Atom Molecular Weight | 320.215 | nRig | 17 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -4.099 | nHRing | 1 |
Solubility: LogP | 4.016 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 53.413 |
nHD | 2 | BPOL | 29.285 |
QED | 0.87 |
Synth | 3.409 |
Natural Product Likeliness | 1.031 |
NR-PPAR-gamma | 0.489 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.013 |
HIA | 0.005 |
CACO-2 | -4.708 |
MDCK | 0.0000193 |
BBB | 0.056 |
PPB | 0.966152 |
VDSS | 0.794 |
FU | 0.0459739 |
CYP1A2-inh | 0.132 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.72 |
CYP2c19-sub | 0.77 |
CYP2c9-inh | 0.858 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.494 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.73 |
CYP3a4-sub | 0.622 |
CL | 11.648 |
T12 | 0.597 |
hERG | 0.059 |
Ames | 0.091 |
ROA | 0.117 |
SkinSen | 0.773 |
Carcinogencity | 0.119 |
EI | 0.897 |
Respiratory | 0.68 |
NR-Aromatase | 0.657 |
Antiviral | No |
Prediction | 0.520458 |