Chemoinformaics analysis of TRANS-4-HYDROXYCINNAMALDEHYDE


Molecular Weight 148.161 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 8
Exact Molecular Weight 148.052 nRing 1
Solubility: LogS -1.623 nHRing 0
Solubility: LogP 1.76 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 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 2 No. of Arom Bond 6
nHA 2 APOL 21.9683
nHD 1 BPOL 8.89366
QED 0.511
Synth 2.167
Natural Product Likeliness 1.333
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.026
HIA 0.008
CACO-2 -4.555
MDCK 0.0000151
BBB 0.597
PPB 0.80244
VDSS 1.048
FU 0.178101
CYP1A2-inh 0.867
CYP1A2-sub 0.103
CYP2c19-inh 0.188
CYP2c19-sub 0.097
CYP2c9-inh 0.092
CYP2c9-sub 0.92
CYP2d6-inh 0.015
CYP2d6-sub 0.885
CYP3a4-inh 0.034
CYP3a4-sub 0.228
CL 10.138
T12 0.897
hERG 0.032
Ames 0.832
ROA 0.945
SkinSen 0.954
Carcinogencity 0.682
EI 0.99
Respiratory 0.935
NR-Aromatase 0.016
Antiviral No
Prediction 0.865723