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CAS 893780-26-2 AKOS BBS-00006013 molecular structure lightbox
CAS RN: 893780-26-2

AKOS BBS-00006013

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS893780-26-2
  • Purity/Analytical Methods: >99.0%
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893780-26-2 / 6-fluoro-9-methylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-11,1'-cyclopentane]-2,3-dione

Standard CAS: 893780-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
893780-26-2
Multi CAS
No
Molecular Formula
C16FH16NO2
Molecular Weight
273.300000
Exact Mass
273.116507
InChI
InChI=1S/C16H16FNO2/c1-9-8-16(4-2-3-5-16)18-13-11(9)6-10(17)7-12(13)14(19)15(18)20/h6-7,9H,2-5,8H2,1H3
InChIKey
PEWOKABNOXENPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
72.45
TPSA
37.38

LogP / Solubility

WLOGP
3.18
MLOGP
2.8
XLogP3
2.8
Consensus LogP
2.93
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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