Chemoinformaics analysis of UNDECENOIC-ACID
Molecular Weight | 184.279 | nRot | 9 |
Heavy Atom Molecular Weight | 164.119 | nRig | 2 |
Exact Molecular Weight | 184.146 | nRing | 0 |
Solubility: LogS | -3.135 | nHRing | 0 |
Solubility: LogP | 3.834 | 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 | 0.44 |
Synth | 1.907 |
Natural Product Likeliness | 1.027 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.058 |
MDCK | 0.0000288 |
BBB | 0.397 |
PPB | 0.943924 |
VDSS | 0.263 |
FU | 0.032952 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.331 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.375 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.975 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.32 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.041 |
CL | 2.475 |
T12 | 0.8 |
hERG | 0.014 |
Ames | 0.01 |
ROA | 0.155 |
SkinSen | 0.894 |
Carcinogencity | 0.147 |
EI | 0.989 |
Respiratory | 0.729 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.723696 |