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CAS 82747-56-6 CICLETANINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 82747-56-6

CICLETANINE HYDROCHLORIDE

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Batchno.20251230 1mg Out of stock Inquiry
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  • Product code: starshine_CAS82747-56-6
  • Purity/Analytical Methods: >99.0%
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82747-56-6 / 3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol;hydrochloride

Standard CAS: 82747-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82747-56-6
Multi CAS
No
Molecular Formula
C14H13CL2NO2
Molecular Weight
298.200000
Exact Mass
297.032334
InChI
InChI=1S/C14H12ClNO2.ClH/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9;/h2-6,14,17H,7H2,1H3;1H
InChIKey
QLMBAIRFQQLJJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.97
TPSA
42.35

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.79
Consensus LogP
3.64
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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