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CAS 121264-04-8 ICI 204,448 HYDROCHLORIDE molecular structure lightbox
CAS RN: 121264-04-8

ICI 204,448 HYDROCHLORIDE

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  • Product code: starshine_CAS121264-04-8
  • Purity/Analytical Methods: >99.0%
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121264-04-8 / 2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid;hydrochloride

Acetic acid, (3-(1-(((3,4-dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)-, monohydrochloride, (+-)- | RefChem:909207 | 2-(3-(1-((2-(3,4-Dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)acetic acid hydrochloride (1:1)

Standard CAS: 121264-04-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121264-04-8
Multi CAS
Yes
Molecular Formula
C23H27Cl3N2O4
Molecular Weight
501.800000
Exact Mass
500.103640
SMILES
CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
InChI
InChI=1S/C23H26Cl2N2O4.ClH/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30;/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30);1H
InChIKey
FNDGLVOYAQNQPE-UHFFFAOYSA-N
Synonyms
Acetic acid, (3-(1-(((3,4-dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)-, monohydrochloride, (+-)- RefChem:909207 2-(3-(1-((2-(3,4-Dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)acetic acid hydrochloride (1:1) 2-(3-(1-((2-(3,4-dichlorophenyl)acetyl)-methylamino)-2-pyrrolidin-1-ylethyl)phenoxy)acetic acid Ici 204448

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
128.17
TPSA
70.08

LogP / Solubility

WLOGP
4.72
MLOGP
4.19
XLogP3
4.72
Consensus LogP
4.54
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

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

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