Chemoinformaics analysis of 4-hexene-1-ol
Molecular Weight | 248.442 | nRot | 6 |
Heavy Atom Molecular Weight | 224.25 | nRig | 7 |
Exact Molecular Weight | 248.16 | nRing | 1 |
Solubility: LogS | -4.337 | nHRing | 0 |
Solubility: LogP | 3.831 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 47.385 |
nHD | 1 | BPOL | 39.517 |
QED | 0.584 |
Synth | 2.93 |
Natural Product Likeliness | 0.612 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.065 |
HIA | 0.038 |
CACO-2 | -4.445 |
MDCK | 0.0000264 |
BBB | 0.517 |
PPB | 0.992152 |
VDSS | 1.308 |
FU | 0.0166338 |
CYP1A2-inh | 0.382 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.743 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.83 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.239 |
CL | 4.711 |
T12 | 0.421 |
hERG | 0.024 |
Ames | 0.016 |
ROA | 0 |
SkinSen | 0.879 |
Carcinogencity | 0.037 |
EI | 0.962 |
Respiratory | 0.44 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.868838 |