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