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CAS 799279-80-4 ABT 894 molecular structure lightbox
CAS RN: 799279-80-4

ABT 894

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS799279-80-4
  • Purity/Analytical Methods: >99.0%
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799279-80-4 / (1S,5S)-3-(5,6-dichloro-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane

Standard CAS: 799279-80-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
799279-80-4
Multi CAS
Yes
Molecular Formula
C10H11CL2N3
Molecular Weight
244.120000
Exact Mass
243.033003
InChI
InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
InChIKey
MBQYQLWSBRANKQ-IMTBSYHQSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.75
TPSA
28.16

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
2
Consensus LogP
1.8
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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