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CAS 824958-12-5 LP 44 molecular structure lightbox
CAS RN: 824958-12-5

LP 44

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Batchno.20251222 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS824958-12-5
  • Purity/Analytical Methods: >99.0%
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824958-12-5 / 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide;hydrochloride

Standard CAS: 824958-12-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
824958-12-5
Multi CAS
Yes
Molecular Formula
C27H38CLN3OS
Molecular Weight
488.100000
Exact Mass
487.242412
InChI
InChI=1S/C27H37N3OS.ClH/c1-32-26-15-7-6-14-25(26)30-20-18-29(19-21-30)17-8-2-3-16-27(31)28-24-13-9-11-22-10-4-5-12-23(22)24;/h4-7,10,12,14-15,24H,2-3,8-9,11,13,16-21H2,1H3,(H,28,31);1H
InChIKey
DWGKCWWWKHCVDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
142.86
TPSA
35.58

LogP / Solubility

WLOGP
5.71
MLOGP
5.06
XLogP3
5.71
Consensus LogP
5.49
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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