Chemoinformaics analysis of 3-Methoxycinnamaldehyde


Molecular Weight 162.188 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 162.068 nRing 1
Solubility: LogS -2.584 nHRing 0
Solubility: LogP 1.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 24.9719
nHD 0 BPOL 12.6361
QED 0.501
Synth 2.023
Natural Product Likeliness 0.468
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.519
MDCK 0.0000149
BBB 0.99
PPB 0.833622
VDSS 1.271
FU 0.137934
CYP1A2-inh 0.979
CYP1A2-sub 0.831
CYP2c19-inh 0.549
CYP2c19-sub 0.486
CYP2c9-inh 0.07
CYP2c9-sub 0.929
CYP2d6-inh 0.142
CYP2d6-sub 0.903
CYP3a4-inh 0.093
CYP3a4-sub 0.216
CL 6.937
T12 0.653
hERG 0.077
Ames 0.647
ROA 0.026
SkinSen 0.942
Carcinogencity 0.871
EI 0.993
Respiratory 0.847
NR-Aromatase 0.01
Antiviral No
Prediction 0.881079