Chemoinformaics analysis of DIHYDROXYCINNAMIC-ACID


Molecular Weight 180.159 nRot 2
Heavy Atom Molecular Weight 172.095 nRig 8
Exact Molecular Weight 180.042 nRing 1
Solubility: LogS -1.122 nHRing 0
Solubility: LogP 0.32 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 23.5723
nHD 3 BPOL 8.89366
QED 0.382
Synth 2.163
Natural Product Likeliness -0.054
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.007
HIA 0.103
CACO-2 -4.984
MDCK 0.000383417
BBB 0.632
PPB 0.768881
VDSS 0.169
FU 0.263021
CYP1A2-inh 0.084
CYP1A2-sub 0.075
CYP2c19-inh 0.03
CYP2c19-sub 0.108
CYP2c9-inh 0.011
CYP2c9-sub 0.076
CYP2d6-inh 0.003
CYP2d6-sub 0.153
CYP3a4-inh 0.003
CYP3a4-sub 0.211
CL 2.914
T12 0.695
hERG 0.01
Ames 0.023
ROA 0.031
SkinSen 0.637
Carcinogencity 0.024
EI 0.985
Respiratory 0.727
NR-Aromatase 0.013
Antiviral No
Prediction 0.858411