CAS RN: 77563-27-0
6-Benzothiazolamine,2-methoxy-(9CI)
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS77563-27-0
- Purity/Analytical Methods: >99.0%
77563-27-0 / 2-methoxy-1,3-benzothiazol-6-amine
Basic Information
CAS
77563-27-0
Multi CAS
No
Molecular Formula
C8H8N2OS
Molecular Weight
180.230000
Exact Mass
180.035734
InChI
InChI=1S/C8H8N2OS/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
InChIKey
LMDPSNUTSFKGTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.58
TPSA
48.14
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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