Chemoinformaics analysis of Undecanal
Molecular Weight | 170.296 | nRot | 9 |
Heavy Atom Molecular Weight | 148.12 | nRig | 0 |
Exact Molecular Weight | 170.167 | nRing | 0 |
Solubility: LogS | -1.652 | nHRing | 0 |
Solubility: LogP | 2.271 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 33.8414 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.594 |
Synth | 2.549 |
Natural Product Likeliness | 1.736 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.003 |
CACO-2 | -4.147 |
MDCK | 0.0000252 |
BBB | 0.98 |
PPB | 0.468686 |
VDSS | 1.151 |
FU | 0.489656 |
CYP1A2-inh | 0.481 |
CYP1A2-sub | 0.795 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.502 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.187 |
CL | 9.628 |
T12 | 0.692 |
hERG | 0.024 |
Ames | 0.006 |
ROA | 0.06 |
SkinSen | 0.543 |
Carcinogencity | 0.216 |
EI | 0.99 |
Respiratory | 0.155 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.746363 |