CAS RN: 206752-33-2
BAICALIN HYDRATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS206752-33-2
- Purity/Analytical Methods: >99.0%
206752-33-2 / (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;hydrate
Basic Information
CAS
206752-33-2
Multi CAS
No
Molecular Formula
C21H20O12
Molecular Weight
464.400000
Exact Mass
464.095476
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O.O
InChI
InChI=1S/C21H18O11.H2O/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;/h1-7,16-19,21,23-27H,(H,28,29);1H2/t16-,17-,18+,19-,21+;/m0./s1
InChIKey
WLEKZZMZTPAGDD-ZSESPEEFSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
6
Molar refractivity
109.81
TPSA
218.62
LogP / Solubility
WLOGP
-0.68
MLOGP
-0.57
XLogP3
-0.68
Consensus LogP
-0.64
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-6.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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