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CAS 940943-37-3 KD 5170 molecular structure lightbox
CAS RN: 940943-37-3

KD 5170

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS940943-37-3
  • Purity/Analytical Methods: >99.0%
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940943-37-3 / S-[2-[6-[[4-[3-(dimethylamino)propoxy]phenyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

Standard CAS: 940943-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
940943-37-3
Multi CAS
No
Molecular Formula
C20H25N3O5S2
Molecular Weight
451.600000
Exact Mass
451.123563
InChI
InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
InChIKey
KXWBUKMWZKTHCV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
117.62
TPSA
105.67

LogP / Solubility

WLOGP
2.68
MLOGP
2.38
XLogP3
2.2
Consensus LogP
2.42
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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