Chemoinformaics analysis of 2-Propylhept-2-enal
Molecular Weight | 154.253 | nRot | 6 |
Heavy Atom Molecular Weight | 136.109 | nRig | 2 |
Exact Molecular Weight | 154.136 | nRing | 0 |
Solubility: LogS | -3.493 | nHRing | 0 |
Solubility: LogP | 3.709 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | 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 | 18 | 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 | 29.5043 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.326 |
Synth | 2.823 |
Natural Product Likeliness | 1.901 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.354 |
MDCK | 0.000024 |
BBB | 0.993 |
PPB | 0.86869 |
VDSS | 0.981 |
FU | 0.138155 |
CYP1A2-inh | 0.924 |
CYP1A2-sub | 0.873 |
CYP2c19-inh | 0.632 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.372 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.676 |
CYP3a4-inh | 0.052 |
CYP3a4-sub | 0.163 |
CL | 3.717 |
T12 | 0.717 |
hERG | 0.039 |
Ames | 0.032 |
ROA | 0.018 |
SkinSen | 0.957 |
Carcinogencity | 0.646 |
EI | 0.982 |
Respiratory | 0.89 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.94798 |