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CAS 52372-39-1 Solvent Red 197 molecular structure lightbox
CAS RN: 52372-39-1

Solvent Red 197

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260609 250mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260314 25g / 100g / 500g Out of stock 5-7 business days Inquiry
  • Product code: ICTS0919
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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52372-39-1 / 17-(diethylamino)-11-imino-14-oxa-3,10-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile

Standard CAS: 52372-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52372-39-1
Multi CAS
Yes
Molecular Formula
C23H19N5O
Molecular Weight
381.400000
Exact Mass
381.158960
InChI
InChI=1S/C23H19N5O/c1-3-27(4-2)15-10-9-14-11-16-21(29-20(14)12-15)17(13-24)22(25)28-19-8-6-5-7-18(19)26-23(16)28/h5-12,25H,3-4H2,1-2H3
InChIKey
FXFIDVQMNRVEGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.11
TPSA
81.32

LogP / Solubility

WLOGP
4.58
MLOGP
4.06
XLogP3
3.8
Consensus LogP
4.15
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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