Chemoinformaics analysis of Caryophylla-3(12)-6-Dien-4-Ol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -3.91 | nHRing | 0 |
Solubility: LogP | 4.027 | No. of Aliphatic Rings | 2 |
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 | 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 | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
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 | 1 | BPOL | 24.077 |
QED | 0.617 |
Synth | 4.577 |
Natural Product Likeliness | 3.574 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.478 |
MDCK | 0.0000169 |
BBB | 0.94 |
PPB | 0.857388 |
VDSS | 1.548 |
FU | 0.0944495 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.378 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.285 |
CL | 12.141 |
T12 | 0.082 |
hERG | 0.018 |
Ames | 0.018 |
ROA | 0.088 |
SkinSen | 0.123 |
Carcinogencity | 0.211 |
EI | 0.3 |
Respiratory | 0.268 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.882881 |