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CAS 100234-59-1 1-Ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol molecular structure lightbox
CAS RN: 100234-59-1

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

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2 package records0 with current stock2 grade groups
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Batchno.20260103 5mg Out of stock 30 business days Inquiry
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  • Product code: starshine_CAS100234-59-1
  • Purity/Analytical Methods: >99.0%
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100234-59-1 / 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol

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

Standard CAS: 100234-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100234-59-1
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
SMILES
COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C=C
InChI
InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3
InChIKey
JOHWQLSNGRWJRK-UHFFFAOYSA-N
Synonyms
Picrasidine I 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol 1-ethenyl-4-methoxy-9H-pyrido(3,4-b)indol-8-ol RefChem:929258 9H-pyrido[3,4-b]indol-8-ol, 1-ethenyl-4-methoxy-

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.91
TPSA
58.14

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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

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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