CAS RN: 205391-01-1
4,5-DIAMINOFLUORESCEIN
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS205391-01-1
- Purity/Analytical Methods: >99.0%
205391-01-1 / 5,6-diamino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
Basic Information
CAS
205391-01-1
Multi CAS
No
Molecular Formula
C20H14N2O5
Molecular Weight
362.300000
Exact Mass
362.090272
SMILES
C1=CC2=C(C=C1O)OC3=C(C24C5=CC(=C(C=C5C(=O)O4)N)N)C=CC(=C3)O
InChI
InChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2
InChIKey
LTYUPYUWXRTNFQ-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
96.85
TPSA
128.03
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2.1
Consensus LogP
2.48
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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