Chemoinformaics analysis of 3,4-dihydroxyphenylethanol


Molecular Weight 154.165 nRot 2
Heavy Atom Molecular Weight 144.085 nRig 6
Exact Molecular Weight 154.063 nRing 1
Solubility: LogS 0.151 nHRing 0
Solubility: LogP 0.174 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 3 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 22.4339
nHD 3 BPOL 10.0321
QED 0.547
Synth 1.936
Natural Product Likeliness 1.193
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.839
CACO-2 -4.433
MDCK 0.0000122
BBB 0.037
PPB 0.355326
VDSS 1.129
FU 0.613171
CYP1A2-inh 0.247
CYP1A2-sub 0.367
CYP2c19-inh 0.066
CYP2c19-sub 0.074
CYP2c9-inh 0.048
CYP2c9-sub 0.805
CYP2d6-inh 0.075
CYP2d6-sub 0.602
CYP3a4-inh 0.062
CYP3a4-sub 0.18
CL 17.222
T12 0.912
hERG 0.022
Ames 0.687
ROA 0.105
SkinSen 0.937
Carcinogencity 0.39
EI 0.986
Respiratory 0.074
NR-Aromatase 0.032
Antiviral No
Prediction 0.893492