Chemoinformaics analysis of 1-Methoxy-2-propanol
Molecular Weight | 90.122 | nRot | 2 |
Heavy Atom Molecular Weight | 80.042 | nRig | 0 |
Exact Molecular Weight | 90.0681 | nRing | 0 |
Solubility: LogS | 0.977 | nHRing | 0 |
Solubility: LogP | -0.303 | 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 | 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 | 4 | 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 | 14.9519 |
nHD | 1 | BPOL | 11.7681 |
QED | 0.517 |
Synth | 2.775 |
Natural Product Likeliness | 0.499 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.122 |
HIA | 0.006 |
CACO-2 | -4.344 |
MDCK | 0.0000862 |
BBB | 0.398 |
PPB | 0.0642937 |
VDSS | 0.949 |
FU | 0.899149 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.6 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.429 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.293 |
CL | 5.592 |
T12 | 0.689 |
hERG | 0.03 |
Ames | 0.106 |
ROA | 0.039 |
SkinSen | 0.158 |
Carcinogencity | 0.122 |
EI | 0.989 |
Respiratory | 0.02 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.967242 |