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CAS 142998-47-8 Salvianolic acid D molecular structure lightbox
CAS RN: 142998-47-8

Salvianolic acid D

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Batchno.20251029 1mg Out of stock Inquiry
  • Product code: starshine_CAS142998-47-8
  • Purity/Analytical Methods: >99.0%
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142998-47-8 / (2R)-2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid

Standard CAS: 142998-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142998-47-8
Multi CAS
No
Molecular Formula
C20H18O10
Molecular Weight
418.300000
Exact Mass
418.089997
SMILES
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)CC(=O)O)O)O
InChI
InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29)/b6-3+/t16-/m1/s1
InChIKey
KFCMFABBVSIHTB-WUTVXBCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
6
Molar refractivity
101.14
TPSA
181.82

LogP / Solubility

WLOGP
1.39
MLOGP
1.25
XLogP3
1.8
Consensus LogP
1.48
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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