![CAS 3147-14-6 Calmagite [Metal indicator for Ca, Mg etc.] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/c0008-jpgcontextbwfzdgvyfhjvb3r8mze3njb8aw1hz2uvanblz3xomguvagvllzg5mjkynjuzodu1mdivqzawmdguanbnfgy4mwfiodfhzjrkytc2zwi1mdixymu4mzq2mgm3ndnjnmq1nmuzndmymzyxnjqyzwyyzjviymfjmjllyjgwnti.jpeg)
CAS RN: 3147-14-6
Calmagite [Metal indicator for Ca, Mg etc.]
Product Availability
Choose a grade to view its available package options.
7 package records3 with current stock4 grade groups
- Product code: ICTC0008
3147-14-6 / 3-hydroxy-4-[(2-hydroxy-5-methylphenyl)diazenyl]naphthalene-1-sulfonic acid
Basic Information
CAS
3147-14-6
Multi CAS
Yes
Molecular Formula
C17H14N2O5S
Molecular Weight
358.400000
Exact Mass
358.062343
InChI
InChI=1S/C17H14N2O5S/c1-10-6-7-14(20)13(8-10)18-19-17-12-5-3-2-4-11(12)16(9-15(17)21)25(22,23)24/h2-9,20-21H,1H3,(H,22,23,24)
InChIKey
VBRNLOQCBCPPHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
92.45
TPSA
119.55
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
3.4
Consensus LogP
3.78
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
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
Yes
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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