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CAS 151878-23-8 Calcobutrol molecular structure lightbox
CAS RN: 151878-23-8

Calcobutrol

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260203 100mg In stock Shanghai Inquiry
Batchno.20250809 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20260410 1g In stock Shanghai Inquiry
Batchno.20250329 250mg In stock Shanghai Inquiry
Batchno.20250530 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS151878-23-8
  • Purity/Analytical Methods: >99.0%
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151878-23-8 / calcium;2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;hydron

Standard CAS: 151878-23-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
151878-23-8
Multi CAS
No
Molecular Formula
C18H32CaN4O9
Molecular Weight
488.500000
Exact Mass
488.179520
SMILES
[H+].C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Ca+2]
InChI
InChI=1S/C18H34N4O9.Ca/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+2/p-2/t14-,15-;/m1./s1
InChIKey
GCLKDXFGQNCFQW-CTHHTMFSSA-L

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
3
Molar refractivity
106.75
TPSA
194.04

LogP / Solubility

WLOGP
-8.1
MLOGP
-7.09
XLogP3
-8.1
Consensus LogP
-7.76
Log S (ESOL)
2.89
Class (ESOL)
Highly soluble
Log S (Ali)
2.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.68
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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