Chemoinformaics analysis of BETA-CARYOPHYLLENE-OXIDE
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -5.153 | nHRing | 1 |
Solubility: LogP | 4.474 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 25.813 |
QED | 0.445 |
Synth | 4.59 |
Natural Product Likeliness | 3.678 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.679 |
MDCK | 0.0000179 |
BBB | 0.745 |
PPB | 0.862414 |
VDSS | 1.469 |
FU | 0.11126 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.309 |
CYP2c19-inh | 0.11 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.215 |
CYP2c9-sub | 0.452 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.361 |
CL | 15.503 |
T12 | 0.083 |
hERG | 0.019 |
Ames | 0.055 |
ROA | 0.093 |
SkinSen | 0.533 |
Carcinogencity | 0.112 |
EI | 0.383 |
Respiratory | 0.812 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.850109 |