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CAS 89131-12-4 Dabsyl-L-leucine molecular structure lightbox
CAS RN: 89131-12-4

Dabsyl-L-leucine

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3 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 100mg In stock Inquiry
Batchno.20251006 250mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251101 10mg In stock Shanghai, Shandong Inquiry
  • Product code: ICTD1456
  • Purity/Analytical Methods: >98.0%(HPLC)
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89131-12-4 / 2-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylamino]-4-methylpentanoic acid

Standard CAS: 89131-12-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89131-12-4
Multi CAS
Yes
Molecular Formula
C20H26N4O4S
Molecular Weight
418.500000
Exact Mass
418.167477
InChI
InChI=1S/C20H26N4O4S/c1-14(2)13-19(20(25)26)23-29(27,28)18-11-7-16(8-12-18)22-21-15-5-9-17(10-6-15)24(3)4/h5-12,14,19,23H,13H2,1-4H3,(H,25,26)
InChIKey
DYCBTNVNACPQRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
112.59
TPSA
111.43

LogP / Solubility

WLOGP
3.95
MLOGP
3.5
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

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)
-2.47

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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