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CAS 4251-08-5 4251/8/5 molecular structure lightbox
CAS RN: 4251-08-5

4251/8/5

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260217 100mg / 250mg / 1g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS4251-08-5
  • Purity/Analytical Methods: >99.0%
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4251-08-5 / 1-(3-chlorophenyl)-3-phenylthiourea

Standard CAS: 4251-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4251-08-5
Multi CAS
No
Molecular Formula
C13H11CLN2S
Molecular Weight
262.760000
Exact Mass
262.033147
InChI
InChI=1S/C13H11ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,(H2,15,16,17)
InChIKey
YRBVLVKDMVTDDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
77.74
TPSA
24.06

LogP / Solubility

WLOGP
4.15
MLOGP
3.66
XLogP3
2.8
Consensus LogP
3.54
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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