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CAS 100234-62-6 1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol molecular structure lightbox
CAS RN: 100234-62-6

1-Ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

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Batchno.20260512 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS100234-62-6
  • Purity/Analytical Methods: >99.0%
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100234-62-6 / 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

Picrasidine J | 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol | 1-ethyl-4-methoxy-9H-pyrido(3,4-b)indol-8-ol

Standard CAS: 100234-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100234-62-6
Multi CAS
No
Molecular Formula
C14H14N2O2
Molecular Weight
242.270000
Exact Mass
242.105528
SMILES
CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)OC
InChI
InChI=1S/C14H14N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h4-7,16-17H,3H2,1-2H3
InChIKey
BKAUNKSTECWQGT-UHFFFAOYSA-N
Synonyms
Picrasidine J 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol 1-ethyl-4-methoxy-9H-pyrido(3,4-b)indol-8-ol RefChem:174183 9H-Pyrido[3,4-b]indol-8-ol,1-ethyl-4-methoxy-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.19
TPSA
58.14

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly 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
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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