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CAS 53600-24-1 1-Hydroxyrutaecarpine molecular structure lightbox
CAS RN: 53600-24-1

1-Hydroxyrutaecarpine

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Batch No.PackageAvailabilityInquiry
Batchno.20251113 5mg Out of stock Inquiry
  • Product code: starshine_CAS53600-24-1
  • Purity/Analytical Methods: >99.0%
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53600-24-1 / 17-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

Standard CAS: 53600-24-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53600-24-1
Multi CAS
Yes
Molecular Formula
C18H13N3O2
Molecular Weight
303.300000
Exact Mass
303.100777
InChI
InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2
InChIKey
IBBYAIMGJMOBLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
19
Fraction Csp3
0.11
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.66
TPSA
70.91

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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