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CAS 83688-84-0 1-(tert-butylamino)-3-[(3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy]propan-2-ol molecular structure lightbox
CAS RN: 83688-84-0

1-(tert-butylamino)-3-[(3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy]propan-2-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251218 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS83688-84-0
  • Purity/Analytical Methods: >99.0%
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83688-84-0 / 1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol

Standard CAS: 83688-84-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83688-84-0
Multi CAS
Yes
Molecular Formula
C16H25NO2S
Molecular Weight
295.400000
Exact Mass
295.160600
InChI
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChIKey
HTWFXPCUFWKXOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
84.74
TPSA
41.49

LogP / Solubility

WLOGP
2.85
MLOGP
2.52
XLogP3
2.7
Consensus LogP
2.69
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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