CAS RN: 36341-25-0
2-(4-HYDROXY-3-METHOXYPHENYL)BENZOTHIAZOLE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS36341-25-0
- Purity/Analytical Methods: >99.0%
36341-25-0 / 4-(1,3-benzothiazol-2-yl)-2-methoxyphenol
Basic Information
CAS
36341-25-0
Multi CAS
No
Molecular Formula
C14H11NO2S
Molecular Weight
257.310000
Exact Mass
257.051050
InChI
InChI=1S/C14H11NO2S/c1-17-12-8-9(6-7-11(12)16)14-15-10-4-2-3-5-13(10)18-14/h2-8,16H,1H3
InChIKey
KRVBOHJNAFQFPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.27
TPSA
42.35
LogP / Solubility
WLOGP
3.68
MLOGP
3.24
XLogP3
3.9
Consensus LogP
3.61
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
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)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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