Chemoinformaics analysis of 1-Nonen-3-ol
Molecular Weight | 142.242 | nRot | 6 |
Heavy Atom Molecular Weight | 124.098 | nRig | 20 |
Exact Molecular Weight | 142.136 | nRing | 0 |
Solubility: LogS | -2.806 | nHRing | 0 |
Solubility: LogP | 0.522 | 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 | 0.833 |
Synth | 3.679 |
Natural Product Likeliness | 1.165 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.757 |
MDCK | 0.0000094 |
BBB | 0.792 |
PPB | 0.512204 |
VDSS | 1.493 |
FU | 0.530663 |
CYP1A2-inh | 0.209 |
CYP1A2-sub | 0.53 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.65 |
CYP2d6-sub | 0.823 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.44 |
CL | 7.908 |
T12 | 0.811 |
hERG | 0.144 |
Ames | 0.024 |
ROA | 0.882 |
SkinSen | 0.905 |
Carcinogencity | 0.263 |
EI | 0.013 |
Respiratory | 0.863 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.942942 |