Chemoinformaics analysis of Chrysanthenyl isovalerate
Molecular Weight | 236.355 | nRot | 3 |
Heavy Atom Molecular Weight | 212.163 | nRig | 9 |
Exact Molecular Weight | 236.178 | nRing | 3 |
Solubility: LogS | -5.537 | nHRing | 0 |
Solubility: LogP | 4.641 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 0 | BPOL | 26.681 |
QED | 0.553 |
Synth | 4.498 |
Natural Product Likeliness | 2.302 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.401 |
MDCK | 0.0000247 |
BBB | 0.741 |
PPB | 0.925368 |
VDSS | 1.162 |
FU | 0.0718339 |
CYP1A2-inh | 0.158 |
CYP1A2-sub | 0.107 |
CYP2c19-inh | 0.343 |
CYP2c19-sub | 0.755 |
CYP2c9-inh | 0.544 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.22 |
CYP3a4-sub | 0.299 |
CL | 16.507 |
T12 | 0.063 |
hERG | 0.01 |
Ames | 0.005 |
ROA | 0.438 |
SkinSen | 0.163 |
Carcinogencity | 0.068 |
EI | 0.049 |
Respiratory | 0.899 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.869344 |