CAS RN: 8064-60-6
Primuline
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTP0603
8064-60-6 / sodium 2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonate
Basic Information
CAS
8064-60-6
Multi CAS
Yes
Molecular Formula
C21H14N3NAO3S3
Molecular Weight
475.500000
Exact Mass
475.009499
InChI
InChI=1S/C21H15N3O3S3.Na/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12;/h2-10H,22H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKey
RSRNHSYYBLEMOI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
120.78
TPSA
109
LogP / Solubility
WLOGP
2.04
MLOGP
1.83
XLogP3
2.04
Consensus LogP
1.97
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
