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CAS 111841-85-1 abecarnil molecular structure lightbox
CAS RN: 111841-85-1

abecarnil

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Batchno.20250825 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS111841-85-1
  • Purity/Analytical Methods: >99.0%
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111841-85-1 / propan-2-yl 4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indole-3-carboxylate

Abecarnil | Abecarnilum | ZK-112119

Standard CAS: 111841-85-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111841-85-1
Multi CAS
Yes
Molecular Formula
C24H24N2O4
Molecular Weight
404.500000
Exact Mass
404.173607
SMILES
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC(=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H24N2O4/c1-15(2)30-24(27)23-19(14-28-3)22-18-11-17(29-13-16-7-5-4-6-8-16)9-10-20(18)26-21(22)12-25-23/h4-12,15,26H,13-14H2,1-3H3
InChIKey
RLFKILXOLJVUNF-UHFFFAOYSA-N
Synonyms
Abecarnil Abecarnilum ZK-112119 abecarnilo IZM1PNJ3JL

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
19
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
115.64
TPSA
73.44

LogP / Solubility

WLOGP
5.01
MLOGP
4.43
XLogP3
4.4
Consensus LogP
4.61
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

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

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