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CAS 99570-78-2 K-252B molecular structure lightbox
CAS RN: 99570-78-2

K-252B

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Batchno.20251017 1mg, 5mg Confirm by inquiry Inquiry
  • Product code: starshine_CAS99570-78-2
  • Purity/Analytical Methods: >99.0%
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99570-78-2 / 16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid

Standard CAS: 99570-78-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
99570-78-2
Multi CAS
Yes
Molecular Formula
C26H19N3O5
Molecular Weight
453.400000
Exact Mass
453.132471
InChI
InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)
InChIKey
AMSOPBXQXSAAAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
124.59
TPSA
105.72

LogP / Solubility

WLOGP
3.57
MLOGP
3.17
XLogP3
2.4
Consensus LogP
3.05
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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