Chemoinformaics analysis of 2,3-Dimethoxy-5-(prop-2-en-1-yl)phenol


Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -2.268 nHRing 0
Solubility: LogP 2.289 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 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 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.1111
nHD 1 BPOL 17.5169
QED 0.746
Synth 2.234
Natural Product Likeliness 1.381
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.492
MDCK 0.0000219
BBB 0.146
PPB 0.902858
VDSS 0.88
FU 0.0469264
CYP1A2-inh 0.947
CYP1A2-sub 0.925
CYP2c19-inh 0.401
CYP2c19-sub 0.806
CYP2c9-inh 0.156
CYP2c9-sub 0.836
CYP2d6-inh 0.623
CYP2d6-sub 0.902
CYP3a4-inh 0.421
CYP3a4-sub 0.5
CL 13.175
T12 0.878
hERG 0.024
Ames 0.022
ROA 0.067
SkinSen 0.923
Carcinogencity 0.568
EI 0.945
Respiratory 0.451
NR-Aromatase 0.061
Antiviral No
Prediction 0.708635