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CAS 1847-24-1 Flucloxacillin sodium molecular structure lightbox
CAS RN: 1847-24-1

Flucloxacillin sodium

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  • Product code: starshine_CAS1847-24-1
  • Purity/Analytical Methods: >99.0%
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1847-24-1 / sodium (2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Standard CAS: 1847-24-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1847-24-1
Multi CAS
No
Molecular Formula
C19H16ClFN3NaO5S
Molecular Weight
475.900000
Exact Mass
475.038092
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-].[Na+]
InChI
InChI=1S/C19H17ClFN3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1
InChIKey
OTEANHMVDHZOPB-SLINCCQESA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
104
TPSA
115.57

LogP / Solubility

WLOGP
-1.64
MLOGP
-1.41
XLogP3
-1.64
Consensus LogP
-1.56
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-6.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (96.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (96.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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