Chemoinformaics analysis of Camelliagenin B
Molecular Weight | 488.709 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 27 |
Exact Molecular Weight | 488.35 | nRing | 5 |
Solubility: LogS | -4.456 | nHRing | 0 |
Solubility: LogP | 3.366 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.1161 |
nHD | 4 | BPOL | 49.0219 |
QED | 0.344 |
Synth | 5.215 |
Natural Product Likeliness | 3.275 |
NR-PPAR-gamma | 0.32 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.023 |
HIA | 0.009 |
CACO-2 | -5.106 |
MDCK | 0.0000112 |
BBB | 0.951 |
PPB | 0.670901 |
VDSS | 1.105 |
FU | 0.262805 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.608 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.875 |
CYP3a4-sub | 0.289 |
CL | 4.702 |
T12 | 0.319 |
hERG | 0.052 |
Ames | 0.008 |
ROA | 0.758 |
SkinSen | 0.53 |
Carcinogencity | 0.159 |
EI | 0.014 |
Respiratory | 0.989 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.602406 |