CAS RN: 220658-76-4
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- Product code: starshine_CAS220658-76-4
- Purity/Analytical Methods: >99.0%
220658-76-4 / trisodium;5-acetamido-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
Basic Information
CAS
220658-76-4
Multi CAS
No
Molecular Formula
C18H12N3Na3O11S3
Molecular Weight
611.500000
Exact Mass
610.932705
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C18H15N3O11S3.3Na/c1-9(22)19-14-8-13(34(27,28)29)6-10-7-15(35(30,31)32)17(18(23)16(10)14)21-20-11-2-4-12(5-3-11)33(24,25)26;;;/h2-8,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3
InChIKey
PZAILUSNQOUEQZ-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
2
Molar refractivity
114.42
TPSA
245.65
LogP / Solubility
WLOGP
-7.36
MLOGP
-6.42
XLogP3
-7.36
Consensus LogP
-7.05
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
0.74
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.75
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.67
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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