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CAS 18109-81-4 Butamirate citrate molecular structure lightbox
CAS RN: 18109-81-4

Butamirate citrate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250601 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS18109-81-4
  • Purity/Analytical Methods: >99.0%
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18109-81-4 / 2-[2-(diethylamino)ethoxy]ethyl 2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

Standard CAS: 18109-81-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18109-81-4
Multi CAS
No
Molecular Formula
C24H37NO10
Molecular Weight
499.600000
Exact Mass
499.241746
SMILES
CCC(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
JVKMHUAWFDGPTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
4
Molar refractivity
126.13
TPSA
170.9

LogP / Solubility

WLOGP
1.83
MLOGP
1.65
XLogP3
1.83
Consensus LogP
1.77
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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