CAS RN: 14372-65-7
2-Benzothiazolamine,6-butoxy-(9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS14372-65-7
- Purity/Analytical Methods: >99.0%
14372-65-7 / 6-butoxy-1,3-benzothiazol-2-amine
Basic Information
CAS
14372-65-7
Multi CAS
No
Molecular Formula
C11H14N2OS
Molecular Weight
222.310000
Exact Mass
222.082684
SMILES
CCCCOC1=CC2=C(C=C1)N=C(S2)N
InChI
InChI=1S/C11H14N2OS/c1-2-3-6-14-8-4-5-9-10(7-8)15-11(12)13-9/h4-5,7H,2-3,6H2,1H3,(H2,12,13)
InChIKey
UZJMSFZHPMSAHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.44
TPSA
48.14
LogP / Solubility
WLOGP
3.06
MLOGP
2.69
XLogP3
3.6
Consensus LogP
3.12
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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