Chemoinformaics analysis of 11-Hydroxysugiol
Molecular Weight | 316.441 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 316.204 | nRing | 3 |
Solubility: LogS | -4.272 | nHRing | 0 |
Solubility: LogP | 4.747 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 54.4762 |
nHD | 2 | BPOL | 28.9578 |
QED | 0.725 |
Synth | 3.723 |
Natural Product Likeliness | 2.373 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.437 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.763 |
MDCK | 0.0000195 |
BBB | 0.145 |
PPB | 0.987815 |
VDSS | 2.112 |
FU | 0.0250291 |
CYP1A2-inh | 0.317 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.389 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.485 |
CYP2c9-sub | 0.848 |
CYP2d6-inh | 0.344 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.359 |
CL | 8.973 |
T12 | 0.199 |
hERG | 0.007 |
Ames | 0.034 |
ROA | 0.174 |
SkinSen | 0.854 |
Carcinogencity | 0.124 |
EI | 0.813 |
Respiratory | 0.959 |
NR-Aromatase | 0.854 |
Antiviral | No |
Prediction | 0.772669 |