CAS RN: 54827-18-8
TMB (monosulfate)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS54827-18-8
- Purity/Analytical Methods: >99.0%
54827-18-8 / 4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
Basic Information
CAS
54827-18-8
Multi CAS
Yes
Molecular Formula
C16H22N2O4S
Molecular Weight
338.400000
Exact Mass
338.130028
InChI
InChI=1S/C16H20N2.H2O4S/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14;1-5(2,3)4/h5-8H,17-18H2,1-4H3;(H2,1,2,3,4)
InChIKey
VJSXOBXXVSDFKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
4
Molar refractivity
93.83
TPSA
126.64
LogP / Solubility
WLOGP
3.1
MLOGP
2.74
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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