Chemoinformaics analysis of PENTADECANAL
Molecular Weight | 226.404 | nRot | 13 |
Heavy Atom Molecular Weight | 196.164 | nRig | 1 |
Exact Molecular Weight | 226.23 | nRing | 0 |
Solubility: LogS | -5.63 | nHRing | 0 |
Solubility: LogP | 5.948 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 45.8558 |
nHD | 0 | BPOL | 30.9642 |
QED | 0.308 |
Synth | 1.902 |
Natural Product Likeliness | 0.867 |
NR-PPAR-gamma | 0.556 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.77 |
MDCK | 0.0000141 |
BBB | 0.94 |
PPB | 0.906894 |
VDSS | 3.093 |
FU | 0.0264861 |
CYP1A2-inh | 0.389 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.238 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.053 |
CL | 3.709 |
T12 | 0.177 |
hERG | 0.335 |
Ames | 0.025 |
ROA | 0.021 |
SkinSen | 0.974 |
Carcinogencity | 0.151 |
EI | 0.954 |
Respiratory | 0.966 |
NR-Aromatase | 0.122 |
Antiviral | Yes |
Prediction | 0.775941 |