Chemoinformaics analysis of 3,4-Dihydroxymandelaldehyde


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 7
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.263 nHRing 0
Solubility: LogP -0.1 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 4 No. of Arom Bond 6
nHA 4 APOL 21.9023
nHD 3 BPOL 8.89366
QED 0.437
Synth 2.072
Natural Product Likeliness 1.037
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.019
CACO-2 -4.758
MDCK 0.00000865
BBB 0.11
PPB 0.365566
VDSS 0.813
FU 0.635248
CYP1A2-inh 0.262
CYP1A2-sub 0.086
CYP2c19-inh 0.031
CYP2c19-sub 0.057
CYP2c9-inh 0.027
CYP2c9-sub 0.389
CYP2d6-inh 0.023
CYP2d6-sub 0.267
CYP3a4-inh 0.066
CYP3a4-sub 0.128
CL 13.138
T12 0.918
hERG 0.025
Ames 0.731
ROA 0.748
SkinSen 0.892
Carcinogencity 0.072
EI 0.987
Respiratory 0.644
NR-Aromatase 0.037
Antiviral No
Prediction 0.868062