Chemoinformaics analysis of (E)-3-METHYL-5-(2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL)PENT-4-EN-2-OL
Molecular Weight | 208.345 | nRot | 3 |
Heavy Atom Molecular Weight | 184.153 | nRig | 6 |
Exact Molecular Weight | 208.183 | nRing | 1 |
Solubility: LogS | -3.597 | nHRing | 0 |
Solubility: LogP | 4.28 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.185 |
nHD | 1 | BPOL | 24.077 |
QED | 0.703 |
Synth | 4.243 |
Natural Product Likeliness | 2.377 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.256 |
MDCK | 0.0000161 |
BBB | 0.336 |
PPB | 0.943358 |
VDSS | 1.799 |
FU | 0.0701111 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.624 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.918 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.39 |
CL | 13.272 |
T12 | 0.133 |
hERG | 0.002 |
Ames | 0.004 |
ROA | 0.02 |
SkinSen | 0.035 |
Carcinogencity | 0.068 |
EI | 0.821 |
Respiratory | 0.027 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.828914 |