Chemoinformaics analysis of 1-Penten-3-Ol
Molecular Weight | 86.134 | nRot | 2 |
Heavy Atom Molecular Weight | 76.054 | nRig | 1 |
Exact Molecular Weight | 86.0732 | nRing | 0 |
Solubility: LogS | 0.234 | nHRing | 0 |
Solubility: LogP | 0.78 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 15.8199 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.496 |
Synth | 3.527 |
Natural Product Likeliness | 2.021 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.01 |
CACO-2 | -4.234 |
MDCK | 0.0000305 |
BBB | 0.976 |
PPB | 0.248147 |
VDSS | 1.035 |
FU | 0.649238 |
CYP1A2-inh | 0.196 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.745 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.682 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.322 |
CL | 7.83 |
T12 | 0.806 |
hERG | 0.015 |
Ames | 0.032 |
ROA | 0.742 |
SkinSen | 0.262 |
Carcinogencity | 0.051 |
EI | 0.973 |
Respiratory | 0.374 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.941376 |