Chemoinformaics analysis of 7-Alpha-Hydroxydehydrocostus-Lactone
Molecular Weight | 246.306 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 19 |
Exact Molecular Weight | 246.126 | nRing | 3 |
Solubility: LogS | -3.189 | nHRing | 1 |
Solubility: LogP | 1.961 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 39.4583 |
nHD | 1 | BPOL | 20.6617 |
QED | 0.404 |
Synth | 4.813 |
Natural Product Likeliness | 3.356 |
NR-PPAR-gamma | 0.27 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.572 |
MDCK | 0.0000179 |
BBB | 0.987 |
PPB | 0.621556 |
VDSS | 1.029 |
FU | 0.404887 |
CYP1A2-inh | 0.174 |
CYP1A2-sub | 0.401 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.521 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.234 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.688 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.291 |
CL | 10.275 |
T12 | 0.043 |
hERG | 0.005 |
Ames | 0.041 |
ROA | 0.799 |
SkinSen | 0.042 |
Carcinogencity | 0.889 |
EI | 0.099 |
Respiratory | 0.555 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.793891 |