Chemoinformaics analysis of Assafoetidnol B
Molecular Weight | 456.535 | nRot | 4 |
Heavy Atom Molecular Weight | 424.279 | nRig | 25 |
Exact Molecular Weight | 456.215 | nRing | 4 |
Solubility: LogS | -4.291 | nHRing | 1 |
Solubility: LogP | 3.503 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 7 | No. of Arom Bond | 11 |
nHA | 7 | APOL | 70.3714 |
nHD | 2 | BPOL | 39.0466 |
QED | 0.412 |
Synth | 4.495 |
Natural Product Likeliness | 2.206 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.34 |
Pgp-sub | 0.657 |
HIA | 0.005 |
CACO-2 | -4.815 |
MDCK | 0.0000803 |
BBB | 0.143 |
PPB | 0.84819 |
VDSS | 0.951 |
FU | 0.206122 |
CYP1A2-inh | 0.114 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.36 |
CYP2c9-sub | 0.178 |
CYP2d6-inh | 0.106 |
CYP2d6-sub | 0.649 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.279 |
CL | 8.728 |
T12 | 0.047 |
hERG | 0.387 |
Ames | 0.008 |
ROA | 0.277 |
SkinSen | 0.097 |
Carcinogencity | 0.215 |
EI | 0.013 |
Respiratory | 0.971 |
NR-Aromatase | 0.152 |
Antiviral | Yes |
Prediction | 0.891724 |