Chemoinformaics analysis of OSTHOL
Molecular Weight | 244.29 | nRot | 3 |
Heavy Atom Molecular Weight | 228.162 | nRig | 13 |
Exact Molecular Weight | 244.11 | nRing | 2 |
Solubility: LogS | -4.42 | nHRing | 1 |
Solubility: LogP | 3.667 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 38.1247 |
nHD | 0 | BPOL | 20.3913 |
QED | 0.614 |
Synth | 2.409 |
Natural Product Likeliness | 1.617 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.022 |
HIA | 0.006 |
CACO-2 | -4.661 |
MDCK | 0.0000233 |
BBB | 0.045 |
PPB | 0.84604 |
VDSS | 1.353 |
FU | 0.104452 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.91 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0.503 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.638 |
CYP2d6-sub | 0.855 |
CYP3a4-inh | 0.454 |
CYP3a4-sub | 0.224 |
CL | 13.583 |
T12 | 0.466 |
hERG | 0.02 |
Ames | 0.206 |
ROA | 0.073 |
SkinSen | 0.27 |
Carcinogencity | 0.791 |
EI | 0.076 |
Respiratory | 0.854 |
NR-Aromatase | 0.519 |
Antiviral | Yes |
Prediction | 0.581523 |