Chemoinformaics analysis of Acetylcephalotaxine
Molecular Weight | 357.406 | nRot | 2 |
Heavy Atom Molecular Weight | 334.222 | nRig | 25 |
Exact Molecular Weight | 357.158 | nRing | 5 |
Solubility: LogS | -3.943 | nHRing | 3 |
Solubility: LogP | 2.51 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 53.8462 |
nHD | 0 | BPOL | 32.5958 |
QED | 0.758 |
Synth | 4.36 |
Natural Product Likeliness | 2.261 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.968 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.835 |
MDCK | 0.0000372 |
BBB | 0.986 |
PPB | 0.453079 |
VDSS | 1.865 |
FU | 0.459055 |
CYP1A2-inh | 0.37 |
CYP1A2-sub | 0.567 |
CYP2c19-inh | 0.344 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.401 |
CYP2d6-inh | 0.958 |
CYP2d6-sub | 0.642 |
CYP3a4-inh | 0.934 |
CYP3a4-sub | 0.915 |
CL | 12.474 |
T12 | 0.158 |
hERG | 0.399 |
Ames | 0.563 |
ROA | 0.777 |
SkinSen | 0.07 |
Carcinogencity | 0.9 |
EI | 0.01 |
Respiratory | 0.91 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.641703 |