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CAS 158757-84-7 BODIPY 558/568 C12 molecular structure lightbox
CAS RN: 158757-84-7

BODIPY 558/568 C12

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS158757-84-7
  • Purity/Analytical Methods: >99.0%
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158757-84-7 / 12-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)dodecanoate;hydron

Standard CAS: 158757-84-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158757-84-7
Multi CAS
No
Molecular Formula
C25H31BF2N2O2S
Molecular Weight
472.400000
Exact Mass
472.216736
SMILES
[H+].[B-]1(N2C(=CC=C2CCCCCCCCCCCC(=O)[O-])C=C3[N+]1=C(C=C3)C4=CC=CS4)(F)F
InChI
InChI=1S/C25H31BF2N2O2S/c27-26(28)29-20(11-8-6-4-2-1-3-5-7-9-13-25(31)32)14-15-21(29)19-22-16-17-23(30(22)26)24-12-10-18-33-24/h10,12,14-19H,1-9,11,13H2,(H,31,32)
InChIKey
PHUIDILRCYWCMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
1
Molar refractivity
129.6
TPSA
48.07

LogP / Solubility

WLOGP
5.5
MLOGP
4.88
XLogP3
5.5
Consensus LogP
5.29
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.86
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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