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CAS 89131-09-9 Dabsyl-L-proline molecular structure lightbox
CAS RN: 89131-09-9

Dabsyl-L-proline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 10mg Out of stock 5-7 business days Inquiry
  • Product code: ICTD1458
  • Purity/Analytical Methods: >98.0%(HPLC)
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89131-09-9 / 1-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

Standard CAS: 89131-09-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89131-09-9
Multi CAS
Yes
Molecular Formula
C19H22N4O4S
Molecular Weight
402.500000
Exact Mass
402.136176
InChI
InChI=1S/C19H22N4O4S/c1-22(2)16-9-5-14(6-10-16)20-21-15-7-11-17(12-8-15)28(26,27)23-13-3-4-18(23)19(24)25/h5-12,18H,3-4,13H2,1-2H3,(H,24,25)
InChIKey
IIHLDMYXACDQGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
105.94
TPSA
102.64

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
3.1
Consensus LogP
3.18
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
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)
-2.76

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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