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CAS 89592-45-0 4-METHYL-5-(1-METHYLETHOXY)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID ETHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 89592-45-0

4-METHYL-5-(1-METHYLETHOXY)-9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLIC ACID ETHYL ESTER HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251129 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS89592-45-0
  • Purity/Analytical Methods: >99.0%
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89592-45-0 / ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate

Standard CAS: 89592-45-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
89592-45-0
Multi CAS
Yes
Molecular Formula
C18H20N2O3
Molecular Weight
312.400000
Exact Mass
312.147393
InChI
InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
InChIKey
VMDUABMKBUKKPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
13
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.06
TPSA
64.21

LogP / Solubility

WLOGP
3.99
MLOGP
3.52
XLogP3
4
Consensus LogP
3.84
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
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)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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