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CAS 112726-66-6 BTCP HCL molecular structure lightbox
CAS RN: 112726-66-6

BTCP HCL

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Batchno.20260321 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112726-66-6
  • Purity/Analytical Methods: >99.0%
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112726-66-6 / 1-[1-(1-benzothiophen-2-yl)cyclohexyl]piperidine

BTCP | Benocyclidine | 1-Btcp

Standard CAS: 112726-66-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112726-66-6
Multi CAS
Yes
Molecular Formula
C19H25NS
Molecular Weight
299.500000
Exact Mass
299.170771
SMILES
C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4
InChI
InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
InChIKey
RGSVXQJPSWZXOP-UHFFFAOYSA-N
Synonyms
BTCP Benocyclidine 1-Btcp GK-13 N-(1-(2-Benzo(b)thiophenyl)cyclohexyl)piperidine

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
92.01
TPSA
3.24

LogP / Solubility

WLOGP
5.55
MLOGP
4.89
XLogP3
5.3
Consensus LogP
5.25
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61

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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