Chemoinformaics analysis of Ipsdienone
Molecular Weight | 150.221 | nRot | 4 |
Heavy Atom Molecular Weight | 136.109 | nRig | 21 |
Exact Molecular Weight | 150.104 | nRing | 0 |
Solubility: LogS | -5.955 | nHRing | 0 |
Solubility: LogP | 7.392 | 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 | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.448 |
Synth | 4.706 |
Natural Product Likeliness | 3.393 |
NR-PPAR-gamma | 0.167 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.809 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.783 |
MDCK | 0.00000807 |
BBB | 0.079 |
PPB | 0.987712 |
VDSS | 2.666 |
FU | 0.0144954 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.521 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.973 |
CYP2c9-inh | 0.117 |
CYP2c9-sub | 0.736 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.398 |
CYP3a4-sub | 0.756 |
CL | 14.915 |
T12 | 0.007 |
hERG | 0.002 |
Ames | 0.023 |
ROA | 0.063 |
SkinSen | 0.063 |
Carcinogencity | 0.014 |
EI | 0.321 |
Respiratory | 0.662 |
NR-Aromatase | 0.354 |
Antiviral | No |
Prediction | 0.945036 |