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CAS 35998-29-9 HBED molecular structure lightbox
CAS RN: 35998-29-9

HBED

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  • Product code: starshine_CAS35998-29-9
  • Purity/Analytical Methods: >99.0%
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35998-29-9 / 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid

Standard CAS: 35998-29-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35998-29-9
Multi CAS
Yes
Molecular Formula
C20H24N2O6
Molecular Weight
388.400000
Exact Mass
388.163436
InChI
InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
InChIKey
GRUVVLWKPGIYEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
102.04
TPSA
121.54

LogP / Solubility

WLOGP
1.57
MLOGP
1.41
XLogP3
-2.8
Consensus LogP
0.06
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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