Chemoinformaics analysis of Laciniatafuranone H
Molecular Weight | 250.338 | nRot | 3 |
Heavy Atom Molecular Weight | 228.162 | nRig | 13 |
Exact Molecular Weight | 250.157 | nRing | 2 |
Solubility: LogS | -3.474 | nHRing | 2 |
Solubility: LogP | 2.787 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 42.1254 |
nHD | 0 | BPOL | 26.4106 |
QED | 0.722 |
Synth | 4.803 |
Natural Product Likeliness | 2.674 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.241 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.504 |
MDCK | 0.0000226 |
BBB | 0.882 |
PPB | 0.444878 |
VDSS | 1.108 |
FU | 0.580111 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.888 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.299 |
CYP3a4-inh | 0.64 |
CYP3a4-sub | 0.627 |
CL | 12.266 |
T12 | 0.695 |
hERG | 0.019 |
Ames | 0.183 |
ROA | 0.795 |
SkinSen | 0.713 |
Carcinogencity | 0.941 |
EI | 0.87 |
Respiratory | 0.972 |
NR-Aromatase | 0.577 |
Antiviral | Yes |
Prediction | 0.896317 |