Chemoinformaics analysis of Ziza-6(13)-en-12-yl acetate
Molecular Weight | 262.393 | nRot | 2 |
Heavy Atom Molecular Weight | 236.185 | nRig | 20 |
Exact Molecular Weight | 262.193 | nRing | 3 |
Solubility: LogS | -7.005 | nHRing | 0 |
Solubility: LogP | 7.272 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 47.3306 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.518 |
Synth | 4.148 |
Natural Product Likeliness | 2.212 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.114 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.802 |
MDCK | 0.0000155 |
BBB | 0.848 |
PPB | 0.985349 |
VDSS | 1.606 |
FU | 0.0156716 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.353 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.677 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.321 |
CYP3a4-inh | 0.145 |
CYP3a4-sub | 0.314 |
CL | 18.341 |
T12 | 0.025 |
hERG | 0.137 |
Ames | 0.023 |
ROA | 0.01 |
SkinSen | 0.956 |
Carcinogencity | 0.014 |
EI | 0.021 |
Respiratory | 0.48 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.625752 |