Chemoinformaics analysis of 1-TRIDECANOL
Molecular Weight | 200.366 | nRot | 11 |
Heavy Atom Molecular Weight | 172.142 | nRig | 0 |
Exact Molecular Weight | 200.214 | nRing | 0 |
Solubility: LogS | -5.206 | nHRing | 0 |
Solubility: LogP | 5.295 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | 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 | 41.1822 |
nHD | 1 | BPOL | 28.0898 |
QED | 0.493 |
Synth | 1.604 |
Natural Product Likeliness | 0.536 |
NR-PPAR-gamma | 0.097 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.549 |
MDCK | 0.0000191 |
BBB | 0.574 |
PPB | 0.965409 |
VDSS | 2.106 |
FU | 0.0245365 |
CYP1A2-inh | 0.802 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.437 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.241 |
CYP2c9-sub | 0.906 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.059 |
CL | 6.843 |
T12 | 0.266 |
hERG | 0.147 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.941 |
Carcinogencity | 0.056 |
EI | 0.957 |
Respiratory | 0.441 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.761277 |