Chemoinformaics analysis of 1-Hexatriacontanol
Molecular Weight | 522.987 | nRot | 34 |
Heavy Atom Molecular Weight | 448.395 | nRig | 0 |
Exact Molecular Weight | 522.574 | nRing | 0 |
Solubility: LogS | -7.976 | nHRing | 0 |
Solubility: LogP | 15.011 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | 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 | 110.265 |
nHD | 1 | BPOL | 74.2373 |
QED | 0.083 |
Synth | 1.567 |
Natural Product Likeliness | 0.203 |
NR-PPAR-gamma | 0.098 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.656 |
MDCK | 0.000000846 |
BBB | 0 |
PPB | 1.02643 |
VDSS | 5.621 |
FU | 0.00530384 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.005 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.005 |
CL | 4.6 |
T12 | 0.004 |
hERG | 0.766 |
Ames | 0.009 |
ROA | 0.003 |
SkinSen | 0.988 |
Carcinogencity | 0.01 |
EI | 0.912 |
Respiratory | 0.159 |
NR-Aromatase | 0.057 |
Antiviral | No |
Prediction | 0.593134 |