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CAS 94749-02-7 4-Hydroxy-α1-[[[6-(2-phenylethoxy)hexyl]aMino]Methyl]-1,3-benzenediMethanol molecular structure lightbox
CAS RN: 94749-02-7

4-Hydroxy-α1-[[[6-(2-phenylethoxy)hexyl]aMino]Methyl]-1,3-benzenediMethanol

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS94749-02-7
  • Purity/Analytical Methods: >99.0%
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94749-02-7 / 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(2-phenylethoxy)hexylamino]ethyl]phenol

Standard CAS: 94749-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94749-02-7
Multi CAS
No
Molecular Formula
C23H33NO4
Molecular Weight
387.500000
Exact Mass
387.240959
InChI
InChI=1S/C23H33NO4/c25-18-21-16-20(10-11-22(21)26)23(27)17-24-13-6-1-2-7-14-28-15-12-19-8-4-3-5-9-19/h3-5,8-11,16,23-27H,1-2,6-7,12-15,17-18H2
InChIKey
SFLNGSUKAXWYTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
14
H-bond acceptors
5
H-bond donors
4
Molar refractivity
111.29
TPSA
81.95

LogP / Solubility

WLOGP
3.33
MLOGP
2.95
XLogP3
3.2
Consensus LogP
3.16
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.72

Drug-likeness / Medicinal Chemistry

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

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