Chemoinformaics analysis of 2-NONANOL
Molecular Weight | 144.258 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 0 |
Exact Molecular Weight | 144.151 | nRing | 0 |
Solubility: LogS | -2.262 | nHRing | 0 |
Solubility: LogP | 3.271 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 29.1679 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.568 |
Synth | 2.206 |
Natural Product Likeliness | 1.274 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.246 |
HIA | 0.004 |
CACO-2 | -4.279 |
MDCK | 0.0000231 |
BBB | 0.945 |
PPB | 0.851967 |
VDSS | 1.076 |
FU | 0.198683 |
CYP1A2-inh | 0.846 |
CYP1A2-sub | 0.801 |
CYP2c19-inh | 0.32 |
CYP2c19-sub | 0.561 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.254 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.131 |
CL | 9.088 |
T12 | 0.529 |
hERG | 0.04 |
Ames | 0.01 |
ROA | 0.029 |
SkinSen | 0.448 |
Carcinogencity | 0.078 |
EI | 0.986 |
Respiratory | 0.116 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.93615 |