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CAS 217968-14-4 DI-P-TOLUOYL-L-TARTARIC ACID molecular structure lightbox
CAS RN: 217968-14-4

DI-P-TOLUOYL-L-TARTARIC ACID

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Batchno.20250113 500g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS217968-14-4
  • Purity/Analytical Methods: >99.0%
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217968-14-4 / (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid

Standard CAS: 217968-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217968-14-4
Multi CAS
No
Molecular Formula
C20H18O8
Molecular Weight
386.400000
Exact Mass
386.100168
SMILES
CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O
InChI
InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChIKey
CMIBUZBMZCBCAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
96.04
TPSA
127.2

LogP / Solubility

WLOGP
2.22
MLOGP
1.98
XLogP3
3.3
Consensus LogP
2.5
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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