CAS RN: 2103-64-2
Gallein
Product Availability
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4 package records3 with current stock1 grade group
- Product code: ICTA0601
- Purity/Analytical Methods: >85.0%(HPLC)
2103-64-2 / 3',4',5',6'-tetrahydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Basic Information
CAS
2103-64-2
Multi CAS
No
Molecular Formula
C20H12O7
Molecular Weight
364.300000
Exact Mass
364.058303
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O
InChI
InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H
InChIKey
PHLYOKFVXIVOJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.05
H-bond acceptors
7
H-bond donors
4
Molar refractivity
91.36
TPSA
116.45
LogP / Solubility
WLOGP
3.08
MLOGP
2.73
XLogP3
2.7
Consensus LogP
2.84
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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