Chemoinformaics analysis of Sclareolide
Molecular Weight | 250.382 | nRot | 0 |
Heavy Atom Molecular Weight | 224.174 | nRig | 16 |
Exact Molecular Weight | 250.193 | nRing | 3 |
Solubility: LogS | -5.292 | nHRing | 1 |
Solubility: LogP | 4.34 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 45.6606 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.609 |
Synth | 3.941 |
Natural Product Likeliness | 3.046 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.778 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.806 |
MDCK | 0.0000207 |
BBB | 0.386 |
PPB | 0.923989 |
VDSS | 0.734 |
FU | 0.190358 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.922 |
CYP2c9-inh | 0.291 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.604 |
CYP3a4-inh | 0.177 |
CYP3a4-sub | 0.296 |
CL | 14.804 |
T12 | 0.186 |
hERG | 0.012 |
Ames | 0.011 |
ROA | 0.05 |
SkinSen | 0.339 |
Carcinogencity | 0.052 |
EI | 0.496 |
Respiratory | 0.949 |
NR-Aromatase | 0.064 |
Antiviral | Yes |
Prediction | 0.829084 |