Chemoinformaics analysis of 2-Benzylidenemalonaldehyde


Molecular Weight 160.172 nRot 3
Heavy Atom Molecular Weight 152.108 nRig 18
Exact Molecular Weight 160.052 nRing 1
Solubility: LogS -3.603 nHRing 0
Solubility: LogP 3.344 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 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 8 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 23.6383
nHD 0 BPOL 9.76166
QED 0.672
Synth 2.358
Natural Product Likeliness 1.351
NR-PPAR-gamma 0.964
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.043
Pgp-sub 0.017
HIA 0.01
CACO-2 -4.958
MDCK 0.0000118
BBB 0.01
PPB 0.973429
VDSS 0.71
FU 0.0518988
CYP1A2-inh 0.971
CYP1A2-sub 0.692
CYP2c19-inh 0.396
CYP2c19-sub 0.055
CYP2c9-inh 0.733
CYP2c9-sub 0.907
CYP2d6-inh 0.761
CYP2d6-sub 0.493
CYP3a4-inh 0.636
CYP3a4-sub 0.096
CL 5.547
T12 0.867
hERG 0.078
Ames 0.615
ROA 0.136
SkinSen 0.682
Carcinogencity 0.053
EI 0.911
Respiratory 0.196
NR-Aromatase 0.889
Antiviral No
Prediction 0.863912