Chemoinformaics analysis of Pinocembrin chalcone


Molecular Weight 256.257 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 14
Exact Molecular Weight 256.074 nRing 2
Solubility: LogS -3.477 nHRing 0
Solubility: LogP 3.408 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 36.2595
nHD 3 BPOL 12.9065
QED 0.583
Synth 2.184
Natural Product Likeliness 0.749
NR-PPAR-gamma 0.962
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.065
CACO-2 -4.891
MDCK 0.000011
BBB 0.069
PPB 0.996267
VDSS 0.49
FU 0.00793278
CYP1A2-inh 0.987
CYP1A2-sub 0.082
CYP2c19-inh 0.358
CYP2c19-sub 0.052
CYP2c9-inh 0.731
CYP2c9-sub 0.948
CYP2d6-inh 0.808
CYP2d6-sub 0.544
CYP3a4-inh 0.893
CYP3a4-sub 0.116
CL 11.517
T12 0.871
hERG 0.11
Ames 0.753
ROA 0.349
SkinSen 0.943
Carcinogencity 0.547
EI 0.988
Respiratory 0.192
NR-Aromatase 0.772
Antiviral No
Prediction 0.696315