Chemoinformaics analysis of 1-Hepten-3-OL
Molecular Weight | 114.188 | nRot | 4 |
Heavy Atom Molecular Weight | 100.076 | nRig | 1 |
Exact Molecular Weight | 114.104 | nRing | 0 |
Solubility: LogS | -1.284 | nHRing | 0 |
Solubility: LogP | 2.057 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 21.8271 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.552 |
Synth | 2.937 |
Natural Product Likeliness | 2.099 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.014 |
CACO-2 | -4.221 |
MDCK | 0.0000307 |
BBB | 0.994 |
PPB | 0.534992 |
VDSS | 1.035 |
FU | 0.523144 |
CYP1A2-inh | 0.33 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.672 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.269 |
CL | 7.974 |
T12 | 0.733 |
hERG | 0.011 |
Ames | 0.024 |
ROA | 0.634 |
SkinSen | 0.468 |
Carcinogencity | 0.053 |
EI | 0.985 |
Respiratory | 0.229 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.95404 |