CAS RN: 2609-88-3
SULFORHODAMINE B
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2609-88-3
- Purity/Analytical Methods: >99.0%
2609-88-3 / 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-sulfobenzenesulfonate
Basic Information
CAS
2609-88-3
Multi CAS
No
Molecular Formula
C27H30N2O7S2
Molecular Weight
558.700000
Exact Mass
558.149444
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)[O-]
InChI
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKey
IOOMXAQUNPWDLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
1
Molar refractivity
145.96
TPSA
130.96
LogP / Solubility
WLOGP
4.01
MLOGP
3.58
XLogP3
2.2
Consensus LogP
3.26
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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