Chemoinformaics analysis of Dodecanal
Molecular Weight | 184.323 | nRot | 10 |
Heavy Atom Molecular Weight | 160.131 | nRig | 20 |
Exact Molecular Weight | 184.183 | nRing | 0 |
Solubility: LogS | -7.088 | nHRing | 0 |
Solubility: LogP | 7.552 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | 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 | 12 | 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 | 36.845 |
nHD | 0 | BPOL | 24.945 |
QED | 0.436 |
Synth | 4.616 |
Natural Product Likeliness | 3 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.278 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.767 |
MDCK | 0.00000813 |
BBB | 0.868 |
PPB | 0.989377 |
VDSS | 2.104 |
FU | 0.0132752 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.554 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.966 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.42 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.618 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.842 |
CL | 17.356 |
T12 | 0.01 |
hERG | 0.045 |
Ames | 0.024 |
ROA | 0.07 |
SkinSen | 0.151 |
Carcinogencity | 0.05 |
EI | 0.012 |
Respiratory | 0.526 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.536767 |