Chemoinformaics analysis of Catunaroside A
Molecular Weight | 929.107 | nRot | 9 |
Heavy Atom Molecular Weight | 852.499 | nRig | 45 |
Exact Molecular Weight | 928.503 | nRing | 8 |
Solubility: LogS | -2.983 | nHRing | 3 |
Solubility: LogP | 2.351 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 141 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 143.602 |
nHD | 11 | BPOL | 87.5277 |
QED | 0.11 |
Synth | 6.303 |
Natural Product Likeliness | 2.466 |
NR-PPAR-gamma | 0.204 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.006 |
HIA | 0.96 |
CACO-2 | -5.989 |
MDCK | 0.0000317 |
BBB | 0.102 |
PPB | 0.793863 |
VDSS | 0.178 |
FU | 0.121205 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.01 |
CL | 0.575 |
T12 | 0.684 |
hERG | 0.041 |
Ames | 0.086 |
ROA | 0.117 |
SkinSen | 0.043 |
Carcinogencity | 0.012 |
EI | 0.007 |
Respiratory | 0.726 |
NR-Aromatase | 0.729 |
Antiviral | Yes |
Prediction | 0.84996 |