Chemoinformaics analysis of OPHIOPOGONONE-A
Molecular Weight | 326.304 | nRot | 2 |
Heavy Atom Molecular Weight | 312.192 | nRig | 22 |
Exact Molecular Weight | 326.079 | nRing | 4 |
Solubility: LogS | -3.607 | nHRing | 2 |
Solubility: LogP | 3.394 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | 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 | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 44.2071 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.753 |
Synth | 2.656 |
Natural Product Likeliness | 1.226 |
NR-PPAR-gamma | 0.93 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.593 |
HIA | 0.004 |
CACO-2 | -4.844 |
MDCK | 0.0000201 |
BBB | 0.017 |
PPB | 1.00057 |
VDSS | 0.507 |
FU | 0.0132459 |
CYP1A2-inh | 0.934 |
CYP1A2-sub | 0.253 |
CYP2c19-inh | 0.949 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.889 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.933 |
CYP2d6-sub | 0.679 |
CYP3a4-inh | 0.843 |
CYP3a4-sub | 0.23 |
CL | 13.174 |
T12 | 0.578 |
hERG | 0.026 |
Ames | 0.186 |
ROA | 0.364 |
SkinSen | 0.907 |
Carcinogencity | 0.755 |
EI | 0.9 |
Respiratory | 0.113 |
NR-Aromatase | 0.154 |
Antiviral | Yes |
Prediction | 0.850871 |