Chemoinformaics analysis of Asimilobine
Molecular Weight | 267.328 | nRot | 1 |
Heavy Atom Molecular Weight | 250.192 | nRig | 20 |
Exact Molecular Weight | 267.126 | nRing | 4 |
Solubility: LogS | -1.512 | nHRing | 1 |
Solubility: LogP | 2.419 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 42.4295 |
nHD | 2 | BPOL | 19.3605 |
QED | 0.835 |
Synth | 3.028 |
Natural Product Likeliness | 1.914 |
NR-PPAR-gamma | 0.21 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.184 |
HIA | 0.004 |
CACO-2 | -4.922 |
MDCK | 0.0000196 |
BBB | 0.98 |
PPB | 0.710018 |
VDSS | 2.284 |
FU | 0.182238 |
CYP1A2-inh | 0.767 |
CYP1A2-sub | 0.805 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.759 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.475 |
CYP2d6-inh | 0.802 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.778 |
CL | 4.165 |
T12 | 0.28 |
hERG | 0.781 |
Ames | 0.771 |
ROA | 0.845 |
SkinSen | 0.653 |
Carcinogencity | 0.041 |
EI | 0.011 |
Respiratory | 0.833 |
NR-Aromatase | 0.303 |
Antiviral | Yes |
Prediction | 0.720053 |