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CAS 88235-25-0 6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLAMINO)HEXANOIC ACID molecular structure lightbox
CAS RN: 88235-25-0

6-(7-NITRO-2,1,3-BENZOXADIAZOL-4-YLAMINO)HEXANOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 25mg / 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS88235-25-0
  • Purity/Analytical Methods: >99.0%
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88235-25-0 / 6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid

Standard CAS: 88235-25-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88235-25-0
Multi CAS
No
Molecular Formula
C12H14N4O5
Molecular Weight
294.260000
Exact Mass
294.096420
InChI
InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)
InChIKey
DJFNQJJTTPMBIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
73.05
TPSA
131.39

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
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
No
Log Kp (skin permeation)
-2.96

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
2.5

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