Chemoinformaics analysis of Caryophylla-2(12),6(13)-dien-5-one
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
Exact Molecular Weight | 218.167 | nRing | 2 |
Solubility: LogS | -5.192 | nHRing | 0 |
Solubility: LogP | 3.875 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
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 | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.445 |
Synth | 4.413 |
Natural Product Likeliness | 3.03 |
NR-PPAR-gamma | 0.107 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.949 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.606 |
MDCK | 0.0000166 |
BBB | 0.763 |
PPB | 0.78551 |
VDSS | 1.099 |
FU | 0.264782 |
CYP1A2-inh | 0.217 |
CYP1A2-sub | 0.499 |
CYP2c19-inh | 0.407 |
CYP2c19-sub | 0.702 |
CYP2c9-inh | 0.547 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.827 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.269 |
CL | 7.119 |
T12 | 0.1 |
hERG | 0.017 |
Ames | 0.041 |
ROA | 0.104 |
SkinSen | 0.332 |
Carcinogencity | 0.755 |
EI | 0.26 |
Respiratory | 0.903 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.861381 |