Chemoinformaics analysis of 3-?-acetoxy-21-?-h-hop-22(29)ene
Molecular Weight | 468.766 | nRot | 2 |
Heavy Atom Molecular Weight | 416.35 | nRig | 27 |
Exact Molecular Weight | 468.397 | nRing | 5 |
Solubility: LogS | -6.874 | nHRing | 0 |
Solubility: LogP | 7.34 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 89.7172 |
nHD | 0 | BPOL | 54.7708 |
QED | 0.299 |
Synth | 4.656 |
Natural Product Likeliness | 2.454 |
NR-PPAR-gamma | 0.081 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.526 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.926 |
MDCK | 0.00000867 |
BBB | 0.578 |
PPB | 0.998175 |
VDSS | 1.471 |
FU | 0.0186379 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.374 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.427 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.135 |
CYP3a4-sub | 0.528 |
CL | 9.738 |
T12 | 0.01 |
hERG | 0.013 |
Ames | 0.011 |
ROA | 0.039 |
SkinSen | 0.096 |
Carcinogencity | 0.008 |
EI | 0.205 |
Respiratory | 0.736 |
NR-Aromatase | 0.227 |
Antiviral | No |
Prediction | 0.686643 |