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

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Chemoinformaics analysis of Danshenxinkun A


Physiochemical Properties
Molecular Weight 296.322 nRot 2
Heavy Atom Molecular Weight 280.194 nRig 17
Exact Molecular Weight 296.105 nRing 3
Solubility: LogS -3.492 nHRing 0
Solubility: LogP 3.708 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 43.9367
nHD 2 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.291
Synth 3.282
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.982
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.002
HIA 0.08
CACO-2 -4.999
Distribution
MDCK 0.0000173
BBB 0.008
PPB 0.969891
VDSS 0.508
Metabolism
FU 0.021852
CYP1A2-inh 0.919
CYP1A2-sub 0.901
CYP2c19-inh 0.059
CYP2c19-sub 0.174
CYP2c9-inh 0.481
CYP2c9-sub 0.651
CYP2d6-inh 0.57
CYP2d6-sub 0.264
CYP3a4-inh 0.141
CYP3a4-sub 0.139
Excretion
CL 5.77
T12 0.608
Toxicity
hERG 0.006
Ames 0.772
ROA 0.121
SkinSen 0.951
Carcinogencity 0.706
EI 0.925
Respiratory 0.866
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.70039
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