Chemoinformaics analysis of 2-Isopropyl-1,4-hexadiene
Molecular Weight | 124.227 | nRot | 3 |
Heavy Atom Molecular Weight | 108.099 | nRig | 13 |
Exact Molecular Weight | 124.125 | nRing | 0 |
Solubility: LogS | -5.104 | nHRing | 0 |
Solubility: LogP | 4.337 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.664 |
Synth | 5.331 |
Natural Product Likeliness | 3.032 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.694 |
MDCK | 0.0000169 |
BBB | 0.757 |
PPB | 0.927299 |
VDSS | 1.062 |
FU | 0.146116 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.136 |
CYP2c19-sub | 0.926 |
CYP2c9-inh | 0.218 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.181 |
CL | 12.655 |
T12 | 0.063 |
hERG | 0.012 |
Ames | 0.016 |
ROA | 0.097 |
SkinSen | 0.417 |
Carcinogencity | 0.024 |
EI | 0.462 |
Respiratory | 0.945 |
NR-Aromatase | 0.286 |
Antiviral | No |
Prediction | 0.954747 |