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CAS 130783-39-0 1-(3,4-dihydroxyphenyl)-2-(3-(4-carbamylphenyl)-1-methylpropylamino)ethanol molecular structure lightbox
CAS RN: 130783-39-0

1-(3,4-dihydroxyphenyl)-2-(3-(4-carbamylphenyl)-1-methylpropylamino)ethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130783-39-0
  • Purity/Analytical Methods: >99.0%
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130783-39-0 / 4-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzamide

Standard CAS: 130783-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130783-39-0
Multi CAS
No
Molecular Formula
C19H24N2O4
Molecular Weight
344.400000
Exact Mass
344.173607
SMILES
CC(CCC1=CC=C(C=C1)C(=O)N)NCC(C2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)
InChIKey
MEPKHRALNXMWTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
5
Molar refractivity
95.48
TPSA
115.81

LogP / Solubility

WLOGP
1.84
MLOGP
1.64
XLogP3
2.2
Consensus LogP
1.89
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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