Chemoinformaics analysis of 3-(2,5-Dimethoxyphenyl)-1-propene


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -3.271 nHRing 0
Solubility: LogP 3.022 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 29.3091
nHD 0 BPOL 17.5169
QED 0.659
Synth 1.798
Natural Product Likeliness 0.173
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.37
MDCK 0.0000244
BBB 0.672
PPB 0.920469
VDSS 1.091
FU 0.0395428
CYP1A2-inh 0.968
CYP1A2-sub 0.957
CYP2c19-inh 0.916
CYP2c19-sub 0.883
CYP2c9-inh 0.213
CYP2c9-sub 0.889
CYP2d6-inh 0.814
CYP2d6-sub 0.943
CYP3a4-inh 0.632
CYP3a4-sub 0.449
CL 11.272
T12 0.67
hERG 0.04
Ames 0.135
ROA 0.028
SkinSen 0.805
Carcinogencity 0.789
EI 0.973
Respiratory 0.084
NR-Aromatase 0.017
Antiviral No
Prediction 0.704189