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CAS 193021-78-2 4-((4-(4-chlorophenoxy)phenylthio)Methyl)tetrahydro-2H-pyran-4-carboxylic acid molecular structure lightbox
CAS RN: 193021-78-2

4-((4-(4-chlorophenoxy)phenylthio)Methyl)tetrahydro-2H-pyran-4-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251206 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS193021-78-2
  • Purity/Analytical Methods: >99.0%
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193021-78-2 / 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylic acid

Standard CAS: 193021-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
193021-78-2
Multi CAS
No
Molecular Formula
C19H19ClO4S
Molecular Weight
378.900000
Exact Mass
378.069258
SMILES
C1COCCC1(CSC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C19H19ClO4S/c20-14-1-3-15(4-2-14)24-16-5-7-17(8-6-16)25-13-19(18(21)22)9-11-23-12-10-19/h1-8H,9-13H2,(H,21,22)
InChIKey
QSJBEBMAIWSMAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
98.81
TPSA
55.76

LogP / Solubility

WLOGP
5.11
MLOGP
4.51
XLogP3
4.3
Consensus LogP
4.64
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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