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CAS 485397-12-4 BDP TMR NHS ester molecular structure lightbox
CAS RN: 485397-12-4

BDP TMR NHS ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS485397-12-4
  • Purity/Analytical Methods: >99.0%
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485397-12-4 / (2,5-dioxopyrrolidin-1-yl) 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]propanoate

Standard CAS: 485397-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
485397-12-4
Multi CAS
No
Molecular Formula
BC25F2H24N3O5
Molecular Weight
495.300000
Exact Mass
495.177707
InChI
InChI=1S/C25H24BF2N3O5/c1-15-20(9-13-25(34)36-31-23(32)11-12-24(31)33)16(2)29-22(15)14-18-6-10-21(30(18)26(29,27)28)17-4-7-19(35-3)8-5-17/h4-8,10,14H,9,11-13H2,1-3H3
InChIKey
XMAZILQWJQABLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
11
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
127.82
TPSA
80.85

LogP / Solubility

WLOGP
3.93
MLOGP
3.5
XLogP3
3.93
Consensus LogP
3.79
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95

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
5

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