Chemoinformaics analysis of 1-Nonen-4-ol
Molecular Weight | 142.242 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 1 |
Exact Molecular Weight | 142.136 | nRing | 0 |
Solubility: LogS | -2.48 | nHRing | 0 |
Solubility: LogP | 3.035 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | 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 | 18 | 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 | 27.8343 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.446 |
Synth | 2.718 |
Natural Product Likeliness | 1.783 |
NR-PPAR-gamma | 0.139 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.007 |
CACO-2 | -4.283 |
MDCK | 0.0000306 |
BBB | 0.997 |
PPB | 0.718777 |
VDSS | 0.976 |
FU | 0.351518 |
CYP1A2-inh | 0.511 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.147 |
CYP2c19-sub | 0.707 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.527 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.157 |
CL | 11.603 |
T12 | 0.664 |
hERG | 0.018 |
Ames | 0.015 |
ROA | 0.022 |
SkinSen | 0.835 |
Carcinogencity | 0.07 |
EI | 0.992 |
Respiratory | 0.166 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.945942 |