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CAS 121961-22-6 LORACARBEF (200 MG) molecular structure lightbox
CAS RN: 121961-22-6

LORACARBEF (200 MG)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251216 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121961-22-6
  • Purity/Analytical Methods: >99.0%
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121961-22-6 / (6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate

Standard CAS: 121961-22-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121961-22-6
Multi CAS
No
Molecular Formula
C16H18ClN3O5
Molecular Weight
367.780000
Exact Mass
367.093498
SMILES
C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O
InChI
InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10-,11-,12+;/m1./s1
InChIKey
GPYKKBAAPVOCIW-HSASPSRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.3
TPSA
144.23

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.08
XLogP3
-0.11
Consensus LogP
-0.1
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-5.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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