CAS RN: 507471-72-9
CAFFEIC ACID-PYEEIE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260510 | 5mg / 50mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS507471-72-9
- Purity/Analytical Methods: >99.0%
507471-72-9 / 2-[[2-[[4-carboxy-2-[[4-carboxy-2-[[2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]butanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
Basic Information
CAS
507471-72-9
Multi CAS
Yes
Molecular Formula
C39H50N5O19P
Molecular Weight
923.800000
Exact Mass
923.283761
InChI
InChI=1S/C39H50N5O19P/c1-3-20(2)34(38(57)43-26(39(58)59)12-17-33(52)53)44-36(55)25(11-16-32(50)51)41-35(54)24(10-15-31(48)49)42-37(56)27(18-21-4-8-23(9-5-21)63-64(60,61)62)40-30(47)14-7-22-6-13-28(45)29(46)19-22/h4-9,13-14,19-20,24-27,34,45-46H,3,10-12,15-18H2,1-2H3,(H,40,47)(H,41,54)(H,42,56)(H,43,57)(H,44,55)(H,48,49)(H,50,51)(H,52,53)(H,58,59)(H2,60,61,62)
InChIKey
OLKLXQPYJYPETQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
27
H-bond acceptors
13
H-bond donors
13
Molar refractivity
218.98
TPSA
401.92
LogP / Solubility
WLOGP
-0.03
MLOGP
0.06
XLogP3
-0.4
Consensus LogP
-0.12
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
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)
-8.37
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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