Chemoinformaics analysis of 10-Undecenal
Molecular Weight | 168.28 | nRot | 9 |
Heavy Atom Molecular Weight | 148.12 | nRig | 2 |
Exact Molecular Weight | 168.151 | nRing | 0 |
Solubility: LogS | -3.134 | nHRing | 0 |
Solubility: LogP | 3.589 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | 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 | 20 | 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 | 32.5079 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.292 |
Synth | 2.26 |
Natural Product Likeliness | 1.316 |
NR-PPAR-gamma | 0.417 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.025 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.629 |
MDCK | 0.0000207 |
BBB | 0.996 |
PPB | 0.700577 |
VDSS | 1.29 |
FU | 0.166768 |
CYP1A2-inh | 0.68 |
CYP1A2-sub | 0.395 |
CYP2c19-inh | 0.328 |
CYP2c19-sub | 0.219 |
CYP2c9-inh | 0.179 |
CYP2c9-sub | 0.86 |
CYP2d6-inh | 0.112 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.305 |
CYP3a4-sub | 0.115 |
CL | 4.618 |
T12 | 0.47 |
hERG | 0.086 |
Ames | 0.542 |
ROA | 0.042 |
SkinSen | 0.976 |
Carcinogencity | 0.195 |
EI | 0.989 |
Respiratory | 0.961 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.811191 |