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CAS 2006345-32-8 BDP TMR alkyne molecular structure lightbox
CAS RN: 2006345-32-8

BDP TMR alkyne

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250922 1mg / 5mg / 25mg / 100mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS2006345-32-8
  • Purity/Analytical Methods: >99.0%
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2006345-32-8 / 3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-N-prop-2-ynylpropanamide

Standard CAS: 2006345-32-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006345-32-8
Multi CAS
No
Molecular Formula
C24H24BF2N3O2
Molecular Weight
435.300000
Exact Mass
435.192964
SMILES
[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OC)C=C4[N+]1=C(C(=C4C)CCC(=O)NCC#C)C)(F)F
InChI
InChI=1S/C24H24BF2N3O2/c1-5-14-28-24(31)13-11-21-16(2)23-15-19-8-12-22(18-6-9-20(32-4)10-7-18)30(19)25(26,27)29(23)17(21)3/h1,6-10,12,15H,11,13-14H2,2-4H3,(H,28,31)
InChIKey
HBRMSAJWEIMAKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
122.48
TPSA
46.27

LogP / Solubility

WLOGP
4.07
MLOGP
3.61
XLogP3
4.07
Consensus LogP
3.92
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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