Chemoinformaics analysis of ACHILLICIN
Molecular Weight | 306.358 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 306.147 | nRing | 3 |
Solubility: LogS | -2.131 | nHRing | 1 |
Solubility: LogP | 1.496 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.749 |
Synth | 4.73 |
Natural Product Likeliness | 2.887 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.015 |
HIA | 0.242 |
CACO-2 | -4.667 |
MDCK | 0.0000137 |
BBB | 0.969 |
PPB | 0.466939 |
VDSS | 1.231 |
FU | 0.561466 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.111 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.178 |
CYP3a4-sub | 0.5 |
CL | 4.904 |
T12 | 0.227 |
hERG | 0.016 |
Ames | 0.011 |
ROA | 0.239 |
SkinSen | 0.153 |
Carcinogencity | 0.478 |
EI | 0.021 |
Respiratory | 0.411 |
NR-Aromatase | 0.118 |
Antiviral | Yes |
Prediction | 0.78791 |