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CAS 1952336-77-4 RCS-4 M10 metabolite molecular structure lightbox
CAS RN: 1952336-77-4

RCS-4 M10 metabolite

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Batchno.20250805 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1952336-77-4
  • Purity/Analytical Methods: >99.0%
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1952336-77-4 / [1-(5-hydroxypentyl)indol-3-yl]-(4-hydroxyphenyl)methanone

Standard CAS: 1952336-77-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1952336-77-4
Multi CAS
No
Molecular Formula
C20H21NO3
Molecular Weight
323.400000
Exact Mass
323.152144
SMILES
C1=CC=C2C(=C1)C(=CN2CCCCCO)C(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C20H21NO3/c22-13-5-1-4-12-21-14-18(17-6-2-3-7-19(17)21)20(24)15-8-10-16(23)11-9-15/h2-3,6-11,14,22-23H,1,4-5,12-13H2
InChIKey
MNXXREQGUWIZBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.41
TPSA
62.46

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
3.3
Consensus LogP
3.45
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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
2.5

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