Chemoinformaics analysis of cis-2-Penten-1-ol
Molecular Weight | 86.134 | nRot | 2 |
Heavy Atom Molecular Weight | 76.054 | nRig | 1 |
Exact Molecular Weight | 86.0732 | nRing | 0 |
Solubility: LogS | -0.289 | nHRing | 0 |
Solubility: LogP | 1.209 | 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 | 2.78 |
Natural Product Likeliness | 2.605 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.046 |
HIA | 0.004 |
CACO-2 | -4.17 |
MDCK | 0.000451411 |
BBB | 0.935 |
PPB | 0.24944 |
VDSS | 0.802 |
FU | 0.726258 |
CYP1A2-inh | 0.272 |
CYP1A2-sub | 0.434 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.582 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.649 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.379 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.193 |
CL | 8.751 |
T12 | 0.87 |
hERG | 0.01 |
Ames | 0.014 |
ROA | 0.119 |
SkinSen | 0.888 |
Carcinogencity | 0.153 |
EI | 0.994 |
Respiratory | 0.07 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.946376 |