Chemoinformaics analysis of CAMELLIASIDE-B
Molecular Weight | 726.637 | nRot | 8 |
Heavy Atom Molecular Weight | 688.333 | nRig | 36 |
Exact Molecular Weight | 726.201 | nRing | 6 |
Solubility: LogS | -3.16 | nHRing | 4 |
Solubility: LogP | -1.418 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 19 | No. of Arom Bond | 17 |
nHA | 19 | APOL | 94.0161 |
nHD | 11 | BPOL | 51.1419 |
QED | 0.111 |
Synth | 5.27 |
Natural Product Likeliness | 2.071 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.985 |
HIA | 0.977 |
CACO-2 | -6.362 |
MDCK | 0.0000826 |
BBB | 0.224 |
PPB | 0.789941 |
VDSS | 0.477 |
FU | 0.275006 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.258 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.002 |
CL | 0.856 |
T12 | 0.304 |
hERG | 0.019 |
Ames | 0.582 |
ROA | 0.04 |
SkinSen | 0.009 |
Carcinogencity | 0.123 |
EI | 0.006 |
Respiratory | 0.006 |
NR-Aromatase | 0.948 |
Antiviral | Yes |
Prediction | 0.780441 |