Chemoinformaics analysis of Kompasinol A
Molecular Weight | 452.459 | nRot | 4 |
Heavy Atom Molecular Weight | 428.267 | nRig | 26 |
Exact Molecular Weight | 452.147 | nRing | 5 |
Solubility: LogS | -3.815 | nHRing | 1 |
Solubility: LogP | 2.524 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 64.169 |
nHD | 5 | BPOL | 29.285 |
QED | 0.378 |
Synth | 4.007 |
Natural Product Likeliness | 1.703 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.014 |
HIA | 0.42 |
CACO-2 | -5.552 |
MDCK | 0.00000531 |
BBB | 0.003 |
PPB | 0.950457 |
VDSS | 0.668 |
FU | 0.0525079 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.708 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.114 |
CYP2d6-sub | 0.544 |
CYP3a4-inh | 0.237 |
CYP3a4-sub | 0.738 |
CL | 9.715 |
T12 | 0.693 |
hERG | 0.051 |
Ames | 0.241 |
ROA | 0.566 |
SkinSen | 0.938 |
Carcinogencity | 0.04 |
EI | 0.888 |
Respiratory | 0.209 |
NR-Aromatase | 0.941 |
Antiviral | Yes |
Prediction | 0.948156 |