Chemoinformaics analysis of Myrtanyl acetate
Molecular Weight | 196.29 | nRot | 2 |
Heavy Atom Molecular Weight | 176.13 | nRig | 9 |
Exact Molecular Weight | 196.146 | nRing | 3 |
Solubility: LogS | -3.657 | nHRing | 0 |
Solubility: LogP | 3.375 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 34.9799 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.635 |
Synth | 4.093 |
Natural Product Likeliness | 2.146 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.063 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.58 |
MDCK | 0.0000261 |
BBB | 0.979 |
PPB | 0.633834 |
VDSS | 1.101 |
FU | 0.419333 |
CYP1A2-inh | 0.282 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.15 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.514 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.309 |
CL | 6.882 |
T12 | 0.237 |
hERG | 0.015 |
Ames | 0.005 |
ROA | 0.018 |
SkinSen | 0.875 |
Carcinogencity | 0.066 |
EI | 0.934 |
Respiratory | 0.769 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.601586 |