Chemoinformaics analysis of TRANS-3,4-DIMETHOXYCINNAMYL-ALCOHOL


Molecular Weight 194.23 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 7
Exact Molecular Weight 194.094 nRing 1
Solubility: LogS -1.925 nHRing 0
Solubility: LogP 1.565 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 0.793
Synth 1.88
Natural Product Likeliness 0.942
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.024
Pgp-sub 0.226
HIA 0.006
CACO-2 -4.45
MDCK 0.0000184
BBB 0.962
PPB 0.807191
VDSS 1.292
FU 0.161263
CYP1A2-inh 0.864
CYP1A2-sub 0.887
CYP2c19-inh 0.078
CYP2c19-sub 0.868
CYP2c9-inh 0.019
CYP2c9-sub 0.719
CYP2d6-inh 0.009
CYP2d6-sub 0.919
CYP3a4-inh 0.031
CYP3a4-sub 0.362
CL 9.389
T12 0.909
hERG 0.059
Ames 0.048
ROA 0.045
SkinSen 0.954
Carcinogencity 0.626
EI 0.966
Respiratory 0.31
NR-Aromatase 0.155
Antiviral No
Prediction 0.709052