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CAS 17337-22-3 1-(Hydroxymethyl)-β-carboline molecular structure lightbox
CAS RN: 17337-22-3

1-(Hydroxymethyl)-β-carboline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17337-22-3
  • Purity/Analytical Methods: >99.0%
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17337-22-3 / 9H-pyrido[3,4-b]indol-1-ylmethanol

Standard CAS: 17337-22-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17337-22-3
Multi CAS
No
Molecular Formula
C12H10N2O
Molecular Weight
198.220000
Exact Mass
198.079313
SMILES
C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)CO
InChI
InChI=1S/C12H10N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-6,14-15H,7H2
InChIKey
XKCXIUDPGSNQIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.52
TPSA
48.91

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
1.5
Consensus LogP
1.88
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

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

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