Chemoinformaics analysis of Dihydromyrcenol
Molecular Weight | 156.269 | nRot | 5 |
Heavy Atom Molecular Weight | 136.109 | nRig | 1 |
Exact Molecular Weight | 156.151 | nRing | 0 |
Solubility: LogS | -2.326 | nHRing | 0 |
Solubility: LogP | 2.87 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | 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 | 0 |
No. of Hydrogen atom | 20 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 30.8379 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.607 |
Synth | 3.257 |
Natural Product Likeliness | 2.054 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.241 |
MDCK | 0.0000204 |
BBB | 0.98 |
PPB | 0.84129 |
VDSS | 1.181 |
FU | 0.220147 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.818 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.797 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.269 |
CL | 7.968 |
T12 | 0.531 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.042 |
SkinSen | 0.109 |
Carcinogencity | 0.061 |
EI | 0.987 |
Respiratory | 0.02 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.92995 |