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CAS 151227-08-6 AP521 molecular structure lightbox
CAS RN: 151227-08-6

AP521

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS151227-08-6
  • Purity/Analytical Methods: >99.0%
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151227-08-6 / (3R)-N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide;hydrochloride

Standard CAS: 151227-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151227-08-6
Multi CAS
No
Molecular Formula
C20H19ClN2O3S
Molecular Weight
402.900000
Exact Mass
402.080491
SMILES
C1[C@@H](NCC2=C1C3=CC=CC=C3S2)C(=O)NCC4=CC5=C(C=C4)OCO5.Cl
InChI
InChI=1S/C20H18N2O3S.ClH/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15;/h1-7,15,21H,8-11H2,(H,22,23);1H/t15-;/m1./s1
InChIKey
IPRJDKMLMDPMBH-XFULWGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
107.82
TPSA
59.59

LogP / Solubility

WLOGP
3.38
MLOGP
3
XLogP3
3.38
Consensus LogP
3.25
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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