CAS RN: 78266-06-5
(3-BROMO-2,4,6-TRIMETHYLPHENYLCARBAMOYL)METHYLIMINODIACETIC ACID
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS78266-06-5
- Purity/Analytical Methods: >99.0%
78266-06-5 / 2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
Basic Information
CAS
78266-06-5
Multi CAS
Yes
Molecular Formula
BC15H19O5Rn2
Molecular Weight
387.230000
Exact Mass
386.047730
InChI
InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
MHPZZZZLAQGTHT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.69
TPSA
106.94
LogP / Solubility
WLOGP
1.78
MLOGP
1.59
XLogP3
-0.1
Consensus LogP
1.09
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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