Chemoinformaics analysis of Cis-Linalool-Epoxide
Molecular Weight | 170.252 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 4 |
Exact Molecular Weight | 170.131 | nRing | 1 |
Solubility: LogS | -2.05 | nHRing | 1 |
Solubility: LogP | 2.525 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 1 | BPOL | 19.7937 |
QED | 0.516 |
Synth | 3.723 |
Natural Product Likeliness | 2.754 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.005 |
HIA | 0.006 |
CACO-2 | -4.369 |
MDCK | 0.0000179 |
BBB | 0.936 |
PPB | 0.798267 |
VDSS | 1.464 |
FU | 0.242077 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.211 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.823 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.221 |
CL | 11.862 |
T12 | 0.525 |
hERG | 0.024 |
Ames | 0.553 |
ROA | 0.028 |
SkinSen | 0.667 |
Carcinogencity | 0.3 |
EI | 0.968 |
Respiratory | 0.03 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.931007 |