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CAS 852172-06-6 S-DesMethyl CitalopraM Ethanedioate molecular structure lightbox
CAS RN: 852172-06-6

S-DesMethyl CitalopraM Ethanedioate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260507 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS852172-06-6
  • Purity/Analytical Methods: >99.0%
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852172-06-6 / 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile;oxalic acid

Standard CAS: 852172-06-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
852172-06-6
Multi CAS
Yes
Molecular Formula
C21FH21N2O5
Molecular Weight
400.400000
Exact Mass
400.143450
InChI
InChI=1S/C19H19FN2O.C2H2O4/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;3-1(4)2(5)6/h3-8,11,22H,2,9-10,13H2,1H3;(H,3,4)(H,5,6)
InChIKey
KIBDQJQSZZNPGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
101.56
TPSA
119.65

LogP / Solubility

WLOGP
2.63
MLOGP
2.34
XLogP3
2.63
Consensus LogP
2.53
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

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

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