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CAS 1146195-72-3 Fluorescein-PEG2-Azide molecular structure lightbox
CAS RN: 1146195-72-3

Fluorescein-PEG2-Azide

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  • Product code: starshine_CAS1146195-72-3
  • Purity/Analytical Methods: >99.0%
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1146195-72-3 / 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea

Fluorescein-PEG2-Azide | Fluorescein-thiourea-PEG2-azide | MFCD32173718

Standard CAS: 1146195-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1146195-72-3
Multi CAS
No
Molecular Formula
C27H25N5O7S
Molecular Weight
563.600000
Exact Mass
563.147469
SMILES
C1=CC2=C(C=C1NC(=S)NCCOCCOCCN=[N+]=[N-])C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
InChI
InChI=1S/C27H25N5O7S/c28-32-30-8-10-37-12-11-36-9-7-29-26(40)31-16-1-4-20-19(13-16)25(35)39-27(20)21-5-2-17(33)14-23(21)38-24-15-18(34)3-6-22(24)27/h1-6,13-15,33-34H,7-12H2,(H2,29,31,40)
InChIKey
ZLPFCAHUXVVHPW-UHFFFAOYSA-N
Synonyms
Fluorescein-PEG2-Azide Fluorescein-thiourea-PEG2-azide MFCD32173718 1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)thiourea orb1989261

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
4
Molar refractivity
147.9
TPSA
167.27

LogP / Solubility

WLOGP
4.3
MLOGP
3.82
XLogP3
3.6
Consensus LogP
3.91
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

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
6

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