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CAS 112573-73-6 Ecadotril molecular structure lightbox
CAS RN: 112573-73-6

Ecadotril

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  • Product code: starshine_CAS112573-73-6
  • Purity/Analytical Methods: >99.0%
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112573-73-6 / benzyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

ECADOTRIL | Sinorphan | BP 1.02

Standard CAS: 112573-73-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112573-73-6
Multi CAS
Yes
Molecular Formula
C21H23NO4S
Molecular Weight
385.500000
Exact Mass
385.134779
SMILES
CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m1/s1
InChIKey
ODUOJXZPIYUATO-LJQANCHMSA-N
Synonyms
ECADOTRIL Sinorphan BP 1.02 Ecadotrilo BAY y 7432

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
106.02
TPSA
72.47

LogP / Solubility

WLOGP
2.98
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95

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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