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CAS 216453-54-2 BTC,tetrapotassiumsalt molecular structure lightbox
CAS RN: 216453-54-2

BTC,tetrapotassiumsalt

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216453-54-2
  • Purity/Analytical Methods: >99.0%
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216453-54-2 / tetrapotassium;2-[2-[2-[3-(1,3-benzothiazol-2-yl)-7-[bis(carboxylatomethyl)amino]-2-oxochromen-6-yl]oxyethoxy]-N-(carboxylatomethyl)-4-methylanilino]acetate

Standard CAS: 216453-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216453-54-2
Multi CAS
No
Molecular Formula
C33H25K4N3O12S
Molecular Weight
844.000000
Exact Mass
842.970720
SMILES
CC1=CC(=C(C=C1)N(CC(=O)[O-])CC(=O)[O-])OCCOC2=C(C=C3C(=C2)C=C(C(=O)O3)C4=NC5=CC=CC=C5S4)N(CC(=O)[O-])CC(=O)[O-].[K+].[K+].[K+].[K+]
InChI
InChI=1S/C33H29N3O12S.4K/c1-18-6-7-22(35(14-28(37)38)15-29(39)40)25(10-18)46-8-9-47-26-12-19-11-20(32-34-21-4-2-3-5-27(21)49-32)33(45)48-24(19)13-23(26)36(16-30(41)42)17-31(43)44;;;;/h2-7,10-13H,8-9,14-17H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4
InChIKey
NVHVYTMJZUGPBU-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
25
Fraction Csp3
0.21
Rotatable bonds
16
H-bond acceptors
16
Molar refractivity
167.72
TPSA
228.56

LogP / Solubility

WLOGP
-13.54
MLOGP
-11.83
XLogP3
-13.54
Consensus LogP
-12.97
Log S (ESOL)
4.16
Class (ESOL)
Highly soluble
Log S (Ali)
3.29
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.17
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-17.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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