Chemoinformaics analysis of 8-Deoxy-11-hydroxy-13-chlorogrosheimin
Molecular Weight | 298.766 | nRot | 1 |
Heavy Atom Molecular Weight | 279.614 | nRig | 18 |
Exact Molecular Weight | 298.097 | nRing | 3 |
Solubility: LogS | -2.941 | nHRing | 1 |
Solubility: LogP | 1.841 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 43.1071 |
nHD | 1 | BPOL | 23.0429 |
QED | 0.454 |
Synth | 4.985 |
Natural Product Likeliness | 2.989 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.035 |
CACO-2 | -4.985 |
MDCK | 0.0000224 |
BBB | 0.992 |
PPB | 0.654495 |
VDSS | 0.749 |
FU | 0.291096 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.563 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.747 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.171 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.505 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.421 |
CL | 11.996 |
T12 | 0.162 |
hERG | 0.014 |
Ames | 0.079 |
ROA | 0.741 |
SkinSen | 0.034 |
Carcinogencity | 0.792 |
EI | 0.017 |
Respiratory | 0.174 |
NR-Aromatase | 0.078 |
Antiviral | Yes |
Prediction | 0.78795 |