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CAS 133330-56-0 Loratadine Impurity I molecular structure lightbox
CAS RN: 133330-56-0

Loratadine Impurity I

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS133330-56-0
  • Purity/Analytical Methods: >99.0%
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133330-56-0 / ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)piperidine-1-carboxylate

Standard CAS: 133330-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133330-56-0
Multi CAS
No
Molecular Formula
C22H21ClN2O2
Molecular Weight
380.900000
Exact Mass
380.129156
SMILES
CCOC(=O)N1CCC(=C2C3=C(C=CC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C22H21ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-8,11,14H,2,9-10,12-13H2,1H3
InChIKey
NNEKZPHQSXPSRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
108.47
TPSA
42.43

LogP / Solubility

WLOGP
5.27
MLOGP
4.66
XLogP3
5.4
Consensus LogP
5.11
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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