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CAS 157124-84-0 1-phosphono-4-(3-phenoxyphenyl) butylsulfonic acid tripotassiuM salt molecular structure lightbox
CAS RN: 157124-84-0

1-phosphono-4-(3-phenoxyphenyl) butylsulfonic acid tripotassiuM salt

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Batchno.20250106 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS157124-84-0
  • Purity/Analytical Methods: >99.0%
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157124-84-0 / tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate

Standard CAS: 157124-84-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157124-84-0
Multi CAS
No
Molecular Formula
C16H16K3O7PS
Molecular Weight
500.600000
Exact Mass
499.926556
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
InChI
InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3
InChIKey
DRADVLDMPYYQDB-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
86.99
TPSA
129.62

LogP / Solubility

WLOGP
-7.4
MLOGP
-6.48
XLogP3
-7.4
Consensus LogP
-7.09
Log S (ESOL)
1.93
Class (ESOL)
Highly soluble
Log S (Ali)
1.68
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.27
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)
-11.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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