Chemoinformaics analysis of 2,6-Dimethoxy-4-vinylphenol


Molecular Weight 180.203 nRot 3
Heavy Atom Molecular Weight 168.107 nRig 7
Exact Molecular Weight 180.079 nRing 1
Solubility: LogS -2.402 nHRing 0
Solubility: LogP 2.124 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 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 3 No. of Arom Bond 6
nHA 3 APOL 27.1075
nHD 1 BPOL 15.5105
QED 0.773
Synth 2.038
Natural Product Likeliness 0.923
NR-PPAR-gamma 0.761
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.252
HIA 0.006
CACO-2 -4.531
MDCK 0.0000182
BBB 0.56
PPB 0.906643
VDSS 0.688
FU 0.0945115
CYP1A2-inh 0.886
CYP1A2-sub 0.899
CYP2c19-inh 0.047
CYP2c19-sub 0.842
CYP2c9-inh 0.06
CYP2c9-sub 0.786
CYP2d6-inh 0.017
CYP2d6-sub 0.887
CYP3a4-inh 0.032
CYP3a4-sub 0.417
CL 11.837
T12 0.894
hERG 0.032
Ames 0.01
ROA 0.316
SkinSen 0.862
Carcinogencity 0.301
EI 0.977
Respiratory 0.591
NR-Aromatase 0.654
Antiviral No
Prediction 0.869359