Chemoinformaics analysis of cis-Chrysanthenyl isobutyrate
Molecular Weight | 222.328 | nRot | 2 |
Heavy Atom Molecular Weight | 200.152 | nRig | 9 |
Exact Molecular Weight | 222.162 | nRing | 3 |
Solubility: LogS | -4.268 | nHRing | 0 |
Solubility: LogP | 4.613 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 39.6534 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.53 |
Synth | 4.545 |
Natural Product Likeliness | 2.467 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.437 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.409 |
MDCK | 0.000029 |
BBB | 0.539 |
PPB | 0.748236 |
VDSS | 1.462 |
FU | 0.320383 |
CYP1A2-inh | 0.249 |
CYP1A2-sub | 0.124 |
CYP2c19-inh | 0.157 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.372 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.34 |
CL | 14.072 |
T12 | 0.086 |
hERG | 0.025 |
Ames | 0.009 |
ROA | 0.794 |
SkinSen | 0.173 |
Carcinogencity | 0.294 |
EI | 0.128 |
Respiratory | 0.971 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.886612 |