Chemoinformaics analysis of 2’-hydroxy cinnamaldehyde


Molecular Weight 302.08 nRot 4
Heavy Atom Molecular Weight 294.016 nRig 9
Exact Molecular Weight 300.959 nRing 1
Solubility: LogS -3.808 nHRing 0
Solubility: LogP 2.488 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 17 No. of Aromatic Carbocycles 1
nHetero 7 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 10 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 30.1943
nHD 1 BPOL 13.1757
QED 0.303
Synth 3.059
Natural Product Likeliness -0.331
NR-PPAR-gamma 0.474
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.134
CACO-2 -4.499
MDCK 0.0000713
BBB 0.685
PPB 0.957681
VDSS 0.645
FU 0.0244915
CYP1A2-inh 0.96
CYP1A2-sub 0.593
CYP2c19-inh 0.546
CYP2c19-sub 0.39
CYP2c9-inh 0.354
CYP2c9-sub 0.835
CYP2d6-inh 0.152
CYP2d6-sub 0.33
CYP3a4-inh 0.316
CYP3a4-sub 0.148
CL 1.321
T12 0.643
hERG 0.02
Ames 0.842
ROA 0.761
SkinSen 0.937
Carcinogencity 0.814
EI 0.78
Respiratory 0.883
NR-Aromatase 0.759
Antiviral No
Prediction 0.863468