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CAS 37042-63-0 SULFATE-IONOPHORE I molecular structure lightbox
CAS RN: 37042-63-0

SULFATE-IONOPHORE I

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Batchno.20250823 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS37042-63-0
  • Purity/Analytical Methods: >99.0%
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37042-63-0 / 1-phenyl-3-[[3-[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea

Standard CAS: 37042-63-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37042-63-0
Multi CAS
No
Molecular Formula
C22H22N4S2
Molecular Weight
406.600000
Exact Mass
406.128589
InChI
InChI=1S/C22H22N4S2/c27-21(25-19-10-3-1-4-11-19)23-15-17-8-7-9-18(14-17)16-24-22(28)26-20-12-5-2-6-13-20/h1-14H,15-16H2,(H2,23,25,27)(H2,24,26,28)
InChIKey
AKJHZJCPXMMQCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
4
Molar refractivity
125.45
TPSA
48.12

LogP / Solubility

WLOGP
4.66
MLOGP
4.13
XLogP3
4.1
Consensus LogP
4.3
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.89
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

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

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