Chemoinformaics analysis of 3-Methyl-1-penten-3-ol
Molecular Weight | 100.161 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 4 |
Exact Molecular Weight | 100.089 | nRing | 0 |
Solubility: LogS | -6.141 | nHRing | 0 |
Solubility: LogP | 7.072 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 18.8235 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.2 |
Synth | 2.401 |
Natural Product Likeliness | 0.603 |
NR-PPAR-gamma | 0.806 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.304 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.723 |
MDCK | 0.0000173 |
BBB | 0.263 |
PPB | 0.948364 |
VDSS | 3.472 |
FU | 0.00981674 |
CYP1A2-inh | 0.372 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.436 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.285 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.105 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.656 |
CYP3a4-sub | 0.095 |
CL | 5.498 |
T12 | 0.266 |
hERG | 0.107 |
Ames | 0.004 |
ROA | 0.012 |
SkinSen | 0.958 |
Carcinogencity | 0.078 |
EI | 0.908 |
Respiratory | 0.736 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.956833 |