Chemoinformaics analysis of N-methylasimilobine
Molecular Weight | 281.355 | nRot | 1 |
Heavy Atom Molecular Weight | 262.203 | nRig | 20 |
Exact Molecular Weight | 281.142 | nRing | 4 |
Solubility: LogS | -1.714 | nHRing | 1 |
Solubility: LogP | 2.914 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 45.4331 |
nHD | 1 | BPOL | 22.5069 |
QED | 0.871 |
Synth | 2.947 |
Natural Product Likeliness | 1.627 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.092 |
HIA | 0.004 |
CACO-2 | -4.562 |
MDCK | 0.000021 |
BBB | 0.997 |
PPB | 0.849991 |
VDSS | 2.185 |
FU | 0.100538 |
CYP1A2-inh | 0.8 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.59 |
CYP2d6-inh | 0.76 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.896 |
CL | 10.647 |
T12 | 0.387 |
hERG | 0.732 |
Ames | 0.773 |
ROA | 0.763 |
SkinSen | 0.589 |
Carcinogencity | 0.054 |
EI | 0.012 |
Respiratory | 0.785 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.706455 |