Chemoinformaics analysis of UMBELLULOL
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 152.12 | nRing | 2 |
Solubility: LogS | -2.32 | nHRing | 0 |
Solubility: LogP | 2.254 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 1 | BPOL | 16.0513 |
QED | 0.569 |
Synth | 4.642 |
Natural Product Likeliness | 2.38 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.143 |
HIA | 0.008 |
CACO-2 | -4.323 |
MDCK | 0.0000226 |
BBB | 0.994 |
PPB | 0.639138 |
VDSS | 1.247 |
FU | 0.396191 |
CYP1A2-inh | 0.192 |
CYP1A2-sub | 0.462 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.567 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.664 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.299 |
CL | 12.015 |
T12 | 0.309 |
hERG | 0.015 |
Ames | 0.035 |
ROA | 0.443 |
SkinSen | 0.044 |
Carcinogencity | 0.086 |
EI | 0.633 |
Respiratory | 0.471 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.932574 |