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

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Chemoinformaics analysis of SALVIANOLIC-ACID-K


Physiochemical Properties
Molecular Weight 556.476 nRot 11
Heavy Atom Molecular Weight 532.284 nRig 22
Exact Molecular Weight 556.122 nRing 3
Solubility: LogS -3.81 nHRing 0
Solubility: LogP 1.415 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 3
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 13 No. of Arom Bond 18
nHA 11 APOL 71.519
nHD 8 BPOL 30.153
Medicinal Chemistry Properties
QED 0.096
Synth 3.906
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.722
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.796
CACO-2 -6.632
Distribution
MDCK 0.00000684
BBB 0.042
PPB 0.977398
VDSS 0.408
Metabolism
FU 0.0284051
CYP1A2-inh 0.076
CYP1A2-sub 0.012
CYP2c19-inh 0.042
CYP2c19-sub 0.03
CYP2c9-inh 0.471
CYP2c9-sub 0.741
CYP2d6-inh 0.006
CYP2d6-sub 0.144
CYP3a4-inh 0.05
CYP3a4-sub 0.009
Excretion
CL 7.754
T12 0.966
Toxicity
hERG 0.023
Ames 0.014
ROA 0.165
SkinSen 0.932
Carcinogencity 0.111
EI 0.242
Respiratory 0.016
NR-Aromatase 0.108
Antiviral Prediction
Antiviral Yes
Prediction 0.881148
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A database of all the medicinal plants having PAN India presence.
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