Chemoinformaics analysis of 2-Undecenoic acid
Molecular Weight | 184.279 | nRot | 8 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 184.146 | nRing | 0 |
Solubility: LogS | -4.932 | nHRing | 0 |
Solubility: LogP | 4.897 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 33.3099 |
nHD | 1 | BPOL | 20.9321 |
QED | 0.215 |
Synth | 4.311 |
Natural Product Likeliness | 2.383 |
NR-PPAR-gamma | 0.902 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.357 |
MDCK | 0.0000313 |
BBB | 0.036 |
PPB | 1.00845 |
VDSS | 1.971 |
FU | 0.0150703 |
CYP1A2-inh | 0.132 |
CYP1A2-sub | 0.344 |
CYP2c19-inh | 0.808 |
CYP2c19-sub | 0.68 |
CYP2c9-inh | 0.814 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.66 |
CYP3a4-inh | 0.768 |
CYP3a4-sub | 0.204 |
CL | 3.524 |
T12 | 0.137 |
hERG | 0.003 |
Ames | 0.739 |
ROA | 0.175 |
SkinSen | 0.939 |
Carcinogencity | 0.375 |
EI | 0.873 |
Respiratory | 0.955 |
NR-Aromatase | 0.891 |
Antiviral | No |
Prediction | 0.723696 |