Chemoinformaics analysis of Ophiopogonanone A
Molecular Weight | 328.32 | nRot | 2 |
Heavy Atom Molecular Weight | 312.192 | nRig | 22 |
Exact Molecular Weight | 328.095 | nRing | 4 |
Solubility: LogS | -4.198 | nHRing | 2 |
Solubility: LogP | 3.436 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 45.5407 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.881 |
Synth | 3.141 |
Natural Product Likeliness | 1.622 |
NR-PPAR-gamma | 0.83 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.786 |
MDCK | 0.0000226 |
BBB | 0.017 |
PPB | 1.00022 |
VDSS | 0.461 |
FU | 0.0105754 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.457 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.113 |
CYP2c9-inh | 0.866 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.962 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.911 |
CYP3a4-sub | 0.294 |
CL | 18.103 |
T12 | 0.221 |
hERG | 0.04 |
Ames | 0.178 |
ROA | 0.222 |
SkinSen | 0.89 |
Carcinogencity | 0.883 |
EI | 0.803 |
Respiratory | 0.188 |
NR-Aromatase | 0.07 |
Antiviral | Yes |
Prediction | 0.863773 |