Chemoinformaics analysis of CARVACROL
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.242 | nHRing | 0 |
Solubility: LogP | 3.259 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 26.8371 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.652 |
Synth | 1.768 |
Natural Product Likeliness | 0.265 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.006 |
HIA | 0.005 |
CACO-2 | -4.436 |
MDCK | 0.0000235 |
BBB | 0.831 |
PPB | 0.931281 |
VDSS | 2.569 |
FU | 0.0852162 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.753 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.517 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.851 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.329 |
CYP3a4-sub | 0.437 |
CL | 11.335 |
T12 | 0.671 |
hERG | 0.012 |
Ames | 0.034 |
ROA | 0.217 |
SkinSen | 0.298 |
Carcinogencity | 0.269 |
EI | 0.992 |
Respiratory | 0.198 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.870641 |