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CAS 207844-01-7 Mitiglinide calcium dihydrate molecular structure lightbox
CAS RN: 207844-01-7

Mitiglinide calcium dihydrate

  • Product code: SSC-097801
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 207844-01-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

207844-01-7 / calcium;bis((2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate);dihydrate

Standard CAS: 207844-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
207844-01-7
Multi CAS
No
Molecular Formula
C38H52CaN2O8
Molecular Weight
704.900000
Exact Mass
704.334958
SMILES
C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2]
InChI
InChI=1S/2C19H25NO3.Ca.2H2O/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;;;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);;2*1H2/q;;+2;;/p-2/t2*15-,16+,17-;;;/m00.../s1
InChIKey
QEVLNUAVAONTEW-UZYHXJQGSA-L

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
183.56
TPSA
183.88

LogP / Solubility

WLOGP
1.24
MLOGP
1.15
XLogP3
1.24
Consensus LogP
1.21
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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