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CAS 187404-67-7 CHLORIDE IONOPHORE IV molecular structure lightbox
CAS RN: 187404-67-7

CHLORIDE IONOPHORE IV

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260419 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS187404-67-7
  • Purity/Analytical Methods: >99.0%
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187404-67-7 / 1-butyl-3-[2,7-ditert-butyl-5-(butylcarbamothioylamino)-9,9-dimethylxanthen-4-yl]thiourea

Standard CAS: 187404-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187404-67-7
Multi CAS
No
Molecular Formula
C33H50N4OS2
Molecular Weight
582.900000
Exact Mass
582.342605
SMILES
CCCCNC(=S)NC1=CC(=CC2=C1OC3=C(C2(C)C)C=C(C=C3NC(=S)NCCCC)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C33H50N4OS2/c1-11-13-15-34-29(39)36-25-19-21(31(3,4)5)17-23-27(25)38-28-24(33(23,9)10)18-22(32(6,7)8)20-26(28)37-30(40)35-16-14-12-2/h17-20H,11-16H2,1-10H3,(H2,34,36,39)(H2,35,37,40)
InChIKey
GYGZJHGSLBVTPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
4
Molar refractivity
180.75
TPSA
57.35

LogP / Solubility

WLOGP
8.89
MLOGP
7.87
XLogP3
9.4
Consensus LogP
8.72
Log S (ESOL)
-8.75
Class (ESOL)
Insoluble
Log S (Ali)
-10.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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