Chemoinformaics analysis of 4-(2-(Dimethylamino)ethyl)-2-methoxyphenol
Molecular Weight | 195.262 | nRot | 4 |
Heavy Atom Molecular Weight | 178.126 | nRig | 6 |
Exact Molecular Weight | 195.126 | nRing | 1 |
Solubility: LogS | -0.561 | nHRing | 0 |
Solubility: LogP | 1.22 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 32.4095 |
nHD | 1 | BPOL | 20.5005 |
QED | 0.79 |
Synth | 1.781 |
Natural Product Likeliness | 0.333 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.169 |
HIA | 0.007 |
CACO-2 | -4.461 |
MDCK | 0.00000967 |
BBB | 0.995 |
PPB | 0.311631 |
VDSS | 2.187 |
FU | 0.679821 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.656 |
CYP2d6-inh | 0.316 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.338 |
CL | 11.711 |
T12 | 0.859 |
hERG | 0.115 |
Ames | 0.013 |
ROA | 0.823 |
SkinSen | 0.893 |
Carcinogencity | 0.189 |
EI | 0.124 |
Respiratory | 0.971 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.716992 |