Chemoinformaics analysis of OCIMUMOSIDE-A
Molecular Weight | 814.243 | nRot | 41 |
Heavy Atom Molecular Weight | 722.515 | nRig | 8 |
Exact Molecular Weight | 813.669 | nRing | 1 |
Solubility: LogS | -2.634 | nHRing | 1 |
Solubility: LogP | 12.148 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 148 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 91 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 47 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 147.486 |
nHD | 4 | BPOL | 99.4018 |
QED | 0.035 |
Synth | 4.337 |
Natural Product Likeliness | 0.708 |
NR-PPAR-gamma | 0.334 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.616 |
HIA | 0.102 |
CACO-2 | -5.37 |
MDCK | 0.00000408 |
BBB | 0.003 |
PPB | 0.990493 |
VDSS | 0.929 |
FU | 0.0095554 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.094 |
CYP2c19-sub | 0.034 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.411 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.191 |
CYP3a4-sub | 0.009 |
CL | 2.699 |
T12 | 0.025 |
hERG | 0.922 |
Ames | 0.03 |
ROA | 0.008 |
SkinSen | 0.97 |
Carcinogencity | 0.045 |
EI | 0.007 |
Respiratory | 0.354 |
NR-Aromatase | 0.131 |
Antiviral | Yes |
Prediction | 0.621923 |