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CAS 1803607-15-9 1H,2H,3H,4H,5H,6H-azepino[4,3-b]indole Hydrochloride molecular structure lightbox
CAS RN: 1803607-15-9

1H,2H,3H,4H,5H,6H-azepino[4,3-b]indole Hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1803607-15-9
  • Purity/Analytical Methods: >99.0%
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1803607-15-9 / 1,2,3,4,5,6-hexahydroazepino[4,3-b]indole;hydrochloride

Standard CAS: 1803607-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1803607-15-9
Multi CAS
No
Molecular Formula
C12H15ClN2
Molecular Weight
222.710000
Exact Mass
222.092376
SMILES
C1CC2=C(CNC1)C3=CC=CC=C3N2.Cl
InChI
InChI=1S/C12H14N2.ClH/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11;/h1-2,4-5,13-14H,3,6-8H2;1H
InChIKey
AOGDPVDTQIUKDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
2
Molar refractivity
65.57
TPSA
27.82

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
2.63
Consensus LogP
2.52
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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