OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Sappanchalcone


Physiochemical Properties
Molecular Weight 286.283 nRot 4
Heavy Atom Molecular Weight 272.171 nRig 14
Exact Molecular Weight 286.084 nRing 2
Solubility: LogS -2.763 nHRing 0
Solubility: LogP 2.469 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 40.0651
nHD 3 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.457
Synth 2.174
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.384
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.088
HIA 0.008
CACO-2 -4.828
Distribution
MDCK 0.0000129
BBB 0.05
PPB 0.986025
VDSS 0.469
Metabolism
FU 0.0143362
CYP1A2-inh 0.929
CYP1A2-sub 0.803
CYP2c19-inh 0.335
CYP2c19-sub 0.058
CYP2c9-inh 0.58
CYP2c9-sub 0.901
CYP2d6-inh 0.471
CYP2d6-sub 0.881
CYP3a4-inh 0.848
CYP3a4-sub 0.22
Excretion
CL 15.217
T12 0.932
Toxicity
hERG 0.045
Ames 0.811
ROA 0.773
SkinSen 0.952
Carcinogencity 0.636
EI 0.958
Respiratory 0.639
NR-Aromatase 0.803
Antiviral Prediction
Antiviral Yes
Prediction 0.807698
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