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CAS 50972-17-3 BACAMPICILLIN molecular structure lightbox
CAS RN: 50972-17-3

BACAMPICILLIN

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 10mg In stock Shanghai, Shandong Inquiry
Batchno.20250327 50mg In stock Shandong Inquiry
  • Product code: starshine_CAS50972-17-3
  • Purity/Analytical Methods: >99.0%
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50972-17-3 / 1-ethoxycarbonyloxyethyl 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Standard CAS: 50972-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50972-17-3
Multi CAS
Yes
Molecular Formula
C21H27N3O7S
Molecular Weight
465.500000
Exact Mass
465.156971
InChI
InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1
InChIKey
PFOLLRNADZZWEX-FFGRCDKISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
115.05
TPSA
137.26

LogP / Solubility

WLOGP
1.3
MLOGP
1.17
XLogP3
2.7
Consensus LogP
1.72
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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