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CAS 13460-98-5 Theodrenaline molecular structure lightbox
CAS RN: 13460-98-5

Theodrenaline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250529 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13460-98-5
  • Purity/Analytical Methods: >99.0%
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13460-98-5 / 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione

Standard CAS: 13460-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13460-98-5
Multi CAS
No
Molecular Formula
C17H21N5O5
Molecular Weight
375.400000
Exact Mass
375.154269
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
InChIKey
WMCMJIGLYZDKRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
4
Molar refractivity
97.82
TPSA
134.54

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.71
XLogP3
-0.8
Consensus LogP
-0.78
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.6

Drug-likeness / Medicinal Chemistry

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

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