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CAS 89131-10-2 Dabsyl-L-alanine molecular structure lightbox
CAS RN: 89131-10-2

Dabsyl-L-alanine

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250310 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD1454
  • Purity/Analytical Methods: >95.0%(HPLC)
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89131-10-2 / 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]propanoic acid

Standard CAS: 89131-10-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89131-10-2
Multi CAS
Yes
Molecular Formula
C17H20N4O4S
Molecular Weight
376.400000
Exact Mass
376.120526
InChI
InChI=1S/C17H20N4O4S/c1-12(17(22)23)20-26(24,25)16-10-6-14(7-11-16)19-18-13-4-8-15(9-5-13)21(2)3/h4-12,20H,1-3H3,(H,22,23)
InChIKey
MSJGMRRFQPODJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.81
TPSA
111.43

LogP / Solubility

WLOGP
2.92
MLOGP
2.59
XLogP3
2.8
Consensus LogP
2.77
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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