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CAS 79750-46-2 [6R-[6α,7β(R*)]]-7-[(AMinophenylacetyl)aMino]-3-Methyl-8-oxo-5-thia-1-azabicyclo[4.2.0 molecular structure lightbox
CAS RN: 79750-46-2

[6R-[6α,7β(R*)]]-7-[(AMinophenylacetyl)aMino]-3-Methyl-8-oxo-5-thia-1-azabicyclo[4.2.0

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260324 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS79750-46-2
  • Purity/Analytical Methods: >99.0%
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79750-46-2 / 7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid

Standard CAS: 79750-46-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79750-46-2
Multi CAS
Yes
Molecular Formula
C16H17N3O4S
Molecular Weight
347.400000
Exact Mass
347.093977
InChI
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-7,10-12,15H,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,12?,15-/m1/s1
InChIKey
UALOAEFJDPITFY-XOGJBXBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
88.71
TPSA
112.73

LogP / Solubility

WLOGP
0.44
MLOGP
0.41
XLogP3
-1.4
Consensus LogP
-0.18
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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