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CAS 433248-87-4 Dehydro-ZINC39395747 molecular structure lightbox
CAS RN: 433248-87-4

Dehydro-ZINC39395747

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS433248-87-4
  • Purity/Analytical Methods: >99.0%
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433248-87-4 / 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

Standard CAS: 433248-87-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
433248-87-4
Multi CAS
Yes
Molecular Formula
C12H9N3O2S2
Molecular Weight
291.400000
Exact Mass
291.013619
InChI
InChI=1S/C12H9N3O2S2/c16-10-5-7(13-11(18)15-10)6-19-12-14-8-3-1-2-4-9(8)17-12/h1-5H,6H2,(H2,13,15,16,18)
InChIKey
ZBZUSIRGXUAECB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.82
TPSA
74.68

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
1.8
Consensus LogP
2.4
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

Drug-likeness / Medicinal Chemistry

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

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