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CAS 850222-41-2 850222-41-2 molecular structure lightbox
CAS RN: 850222-41-2

850222-41-2

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS850222-41-2
  • Purity/Analytical Methods: >99.0%
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850222-41-2 / (2R,3R)-2,3-dibenzoyloxybutanedioic acid;(2S)-3-(dimethylamino)-1-(3-methoxyphenyl)-2-methylpropan-1-one

Standard CAS: 850222-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850222-41-2
Multi CAS
No
Molecular Formula
C31H33NO10
Molecular Weight
579.600000
Exact Mass
579.210446
InChI
InChI=1S/C18H14O8.C13H19NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-10(9-14(2)3)13(15)11-6-5-7-12(8-11)16-4/h1-10,13-14H,(H,19,20)(H,21,22);5-8,10H,9H2,1-4H3/t13-,14-;10-/m10/s1
InChIKey
BTQXAVPTGXQONO-LITMDOGYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
151.61
TPSA
156.74

LogP / Solubility

WLOGP
3.68
MLOGP
3.29
XLogP3
3.68
Consensus LogP
3.55
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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