Chemoinformaics analysis of Tanavulgarol
Molecular Weight | 236.355 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 10 |
Exact Molecular Weight | 236.178 | nRing | 3 |
Solubility: LogS | -3.161 | nHRing | 0 |
Solubility: LogP | 2.629 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 42.657 |
nHD | 1 | BPOL | 24.945 |
QED | 0.765 |
Synth | 5.117 |
Natural Product Likeliness | 2.442 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.215 |
Pgp-sub | 0.021 |
HIA | 0.015 |
CACO-2 | -4.616 |
MDCK | 0.0000216 |
BBB | 0.973 |
PPB | 0.713421 |
VDSS | 0.685 |
FU | 0.290973 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.791 |
CYP2c19-inh | 0.188 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.697 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.749 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.387 |
CL | 18.057 |
T12 | 0.686 |
hERG | 0.013 |
Ames | 0.006 |
ROA | 0.033 |
SkinSen | 0.512 |
Carcinogencity | 0.135 |
EI | 0.288 |
Respiratory | 0.896 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.883344 |