Chemoinformaics analysis of OCTADECAN-1-OL
Molecular Weight | 270.501 | nRot | 16 |
Heavy Atom Molecular Weight | 232.197 | nRig | 1 |
Exact Molecular Weight | 270.292 | nRing | 0 |
Solubility: LogS | -0.653 | nHRing | 0 |
Solubility: LogP | 1.207 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 56.2001 |
nHD | 1 | BPOL | 38.1219 |
QED | 0.528 |
Synth | 2.045 |
Natural Product Likeliness | 0.954 |
NR-PPAR-gamma | 0.164 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0.013 |
HIA | 0.004 |
CACO-2 | -4.272 |
MDCK | 0.0000296 |
BBB | 0.997 |
PPB | 0.406501 |
VDSS | 0.704 |
FU | 0.627674 |
CYP1A2-inh | 0.331 |
CYP1A2-sub | 0.87 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.68 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.823 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.214 |
CL | 8.525 |
T12 | 0.884 |
hERG | 0.02 |
Ames | 0.021 |
ROA | 0.069 |
SkinSen | 0.175 |
Carcinogencity | 0.043 |
EI | 0.979 |
Respiratory | 0.198 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.615733 |