Chemoinformaics analysis of 3,4-Dimethoxystyrene


Molecular Weight 164.204 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.755 nHRing 0
Solubility: LogP 2.459 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 26.3055
nHD 0 BPOL 15.5105
QED 0.682
Synth 1.684
Natural Product Likeliness 0.291
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0.393
HIA 0.005
CACO-2 -4.49
MDCK 0.0000205
BBB 0.958
PPB 0.858162
VDSS 1.284
FU 0.147152
CYP1A2-inh 0.958
CYP1A2-sub 0.926
CYP2c19-inh 0.178
CYP2c19-sub 0.891
CYP2c9-inh 0.061
CYP2c9-sub 0.841
CYP2d6-inh 0.017
CYP2d6-sub 0.918
CYP3a4-inh 0.049
CYP3a4-sub 0.528
CL 10.249
T12 0.829
hERG 0.056
Ames 0.038
ROA 0.053
SkinSen 0.648
Carcinogencity 0.547
EI 0.971
Respiratory 0.258
NR-Aromatase 0.108
Antiviral No
Prediction 0.886862