Chemoinformaics analysis of beta-Cedrene epoxide
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 16 |
Exact Molecular Weight | 220.183 | nRing | 4 |
Solubility: LogS | -4.187 | nHRing | 1 |
Solubility: LogP | 4.448 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
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 | 0.568 |
Synth | 5.841 |
Natural Product Likeliness | 2.934 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.8 |
MDCK | 0.0000239 |
BBB | 0.145 |
PPB | 0.9407 |
VDSS | 1.542 |
FU | 0.0472 |
CYP1A2-inh | 0.151 |
CYP1A2-sub | 0.644 |
CYP2c19-inh | 0.205 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.252 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.646 |
CYP3a4-inh | 0.544 |
CYP3a4-sub | 0.281 |
CL | 17.485 |
T12 | 0.095 |
hERG | 0.019 |
Ames | 0.008 |
ROA | 0.13 |
SkinSen | 0.251 |
Carcinogencity | 0.219 |
EI | 0.898 |
Respiratory | 0.96 |
NR-Aromatase | 0.176 |
Antiviral | Yes |
Prediction | 0.842043 |