Chemoinformaics analysis of 1-PROP-2-YNOXYPROPAN-2-OL
Molecular Weight | 114.144 | nRot | 3 |
Heavy Atom Molecular Weight | 104.064 | nRig | 18 |
Exact Molecular Weight | 114.068 | nRing | 0 |
Solubility: LogS | -2.834 | nHRing | 0 |
Solubility: LogP | 3.04 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 18.2919 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.663 |
Synth | 4.981 |
Natural Product Likeliness | 2.723 |
NR-PPAR-gamma | 0.379 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.707 |
MDCK | 0.0000274 |
BBB | 0.121 |
PPB | 0.927947 |
VDSS | 2.284 |
FU | 0.0324734 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.474 |
CL | 19.275 |
T12 | 0.304 |
hERG | 0.03 |
Ames | 0.048 |
ROA | 0.69 |
SkinSen | 0.239 |
Carcinogencity | 0.819 |
EI | 0.025 |
Respiratory | 0.948 |
NR-Aromatase | 0.66 |
Antiviral | No |
Prediction | 0.945276 |