Chemoinformaics analysis of 3-Methyl-3-pentanol
Molecular Weight | 102.177 | nRot | 2 |
Heavy Atom Molecular Weight | 88.065 | nRig | 5 |
Exact Molecular Weight | 102.104 | nRing | 0 |
Solubility: LogS | -5.179 | nHRing | 0 |
Solubility: LogP | 5.24 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | 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 | 14 | 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 | 20.1571 |
nHD | 1 | BPOL | 14.0449 |
QED | 0.574 |
Synth | 1.786 |
Natural Product Likeliness | -0.201 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.002 |
CACO-2 | -4.402 |
MDCK | 0.0000146 |
BBB | 0.363 |
PPB | 0.973076 |
VDSS | 2.55 |
FU | 0.0203147 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.545 |
CYP2c19-inh | 0.828 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.639 |
CYP2c9-sub | 0.834 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.168 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.193 |
CL | 7.284 |
T12 | 0.338 |
hERG | 0.151 |
Ames | 0.025 |
ROA | 0.302 |
SkinSen | 0.749 |
Carcinogencity | 0.293 |
EI | 0.993 |
Respiratory | 0.902 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.956165 |