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

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Chemoinformaics analysis of Salvianin


Physiochemical Properties
Molecular Weight 929.766 nRot 16
Heavy Atom Molecular Weight 888.438 nRig 41
Exact Molecular Weight 929.198 nRing 6
Solubility: LogS -3.523 nHRing 3
Solubility: LogP 1.33 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 107 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 66 No. of Aromatic Carbocycles 3
nHetero 24 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 24 No. of Arom Bond 23
nHA 21 APOL 116.727
nHD 11 BPOL 59.3595
Medicinal Chemistry Properties
QED 0.017
Synth 5.616
Natural Product Likeliness 1.506
NR-PPAR-gamma 0.8
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.994
HIA 0.96
CACO-2 -7.013
Distribution
MDCK 0.0000417
BBB 0.021
PPB 0.88946
VDSS 0.597
Metabolism
FU 0.149205
CYP1A2-inh 0.122
CYP1A2-sub 0.002
CYP2c19-inh 0.027
CYP2c19-sub 0.032
CYP2c9-inh 0.007
CYP2c9-sub 0.564
CYP2d6-inh 0.019
CYP2d6-sub 0.074
CYP3a4-inh 0.039
CYP3a4-sub 0.001
Excretion
CL 2.038
T12 0.973
Toxicity
hERG 0.068
Ames 0.557
ROA 0.029
SkinSen 0.861
Carcinogencity 0.15
EI 0.058
Respiratory 0.013
NR-Aromatase 0.223
Antiviral Prediction
Antiviral Yes
Prediction 0.731709
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