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CAS 205391-02-2 4,5-DIAMINOFLUORESCEIN DIACETATE molecular structure lightbox
CAS RN: 205391-02-2

4,5-DIAMINOFLUORESCEIN DIACETATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260323 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS205391-02-2
  • Purity/Analytical Methods: >99.0%
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205391-02-2 / (6'-acetyloxy-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate

Standard CAS: 205391-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205391-02-2
Multi CAS
No
Molecular Formula
C24H18N2O7
Molecular Weight
446.400000
Exact Mass
446.111401
SMILES
CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC(=C(C=C5C(=O)O3)N)N
InChI
InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3
InChIKey
PTSUYDXEEKDBQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
9
H-bond donors
2
Molar refractivity
116.14
TPSA
140.17

LogP / Solubility

WLOGP
3.27
MLOGP
2.91
XLogP3
2.3
Consensus LogP
2.83
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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