Chemoinformaics analysis of OSMANTHUSIDE A
Molecular Weight | 446.452 | nRot | 8 |
Heavy Atom Molecular Weight | 420.244 | nRig | 20 |
Exact Molecular Weight | 446.158 | nRing | 3 |
Solubility: LogS | -2.565 | nHRing | 1 |
Solubility: LogP | 1.678 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 62.9646 |
nHD | 5 | BPOL | 32.1594 |
QED | 0.292 |
Synth | 3.726 |
Natural Product Likeliness | 1.694 |
NR-PPAR-gamma | 0.616 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.019 |
HIA | 0.917 |
CACO-2 | -5.872 |
MDCK | 0.00000709 |
BBB | 0.414 |
PPB | 0.937705 |
VDSS | 0.644 |
FU | 0.103186 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.13 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.417 |
CYP3a4-inh | 0.107 |
CYP3a4-sub | 0.187 |
CL | 3.652 |
T12 | 0.734 |
hERG | 0.134 |
Ames | 0.209 |
ROA | 0.122 |
SkinSen | 0.922 |
Carcinogencity | 0.1 |
EI | 0.009 |
Respiratory | 0.023 |
NR-Aromatase | 0.885 |
Antiviral | Yes |
Prediction | 0.63737 |