Chemoinformaics analysis of Undecane
Molecular Weight | 156.313 | nRot | 8 |
Heavy Atom Molecular Weight | 132.121 | nRig | 0 |
Exact Molecular Weight | 156.188 | nRing | 0 |
Solubility: LogS | -4.732 | nHRing | 0 |
Solubility: LogP | 4.219 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 34.373 |
nHD | 0 | BPOL | 24.077 |
QED | 0.547 |
Synth | 2.901 |
Natural Product Likeliness | 1.196 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.25 |
MDCK | 0.0000137 |
BBB | 0.844 |
PPB | 0.941656 |
VDSS | 1.977 |
FU | 0.0497781 |
CYP1A2-inh | 0.765 |
CYP1A2-sub | 0.74 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.494 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.536 |
CL | 12.808 |
T12 | 0.262 |
hERG | 0.011 |
Ames | 0.008 |
ROA | 0.05 |
SkinSen | 0.044 |
Carcinogencity | 0.056 |
EI | 0.993 |
Respiratory | 0.06 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.7605 |