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CAS 84633-54-5 Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester molecular structure lightbox
CAS RN: 84633-54-5

Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-3-3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl-1-oxopropoxymethyl-2-(hydroxymethyl)-1,3-propanediyl ester

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260307 100mg Out of stock 8-10 business days Inquiry
Batchno.20260408 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS84633-54-5
  • Purity/Analytical Methods: >99.0%
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84633-54-5 / [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-hydroxypropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

Standard CAS: 84633-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84633-54-5
Multi CAS
No
Molecular Formula
C56H84O10
Molecular Weight
917.300000
Exact Mass
916.606449
InChI
InChI=1S/C56H84O10/c1-50(2,3)38-25-35(26-39(47(38)61)51(4,5)6)19-22-44(58)64-32-56(31-57,33-65-45(59)23-20-36-27-40(52(7,8)9)48(62)41(28-36)53(10,11)12)34-66-46(60)24-21-37-29-42(54(13,14)15)49(63)43(30-37)55(16,17)18/h25-30,57,61-63H,19-24,31-34H2,1-18H3
InChIKey
PLTOWUBLEPQHQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
18
Fraction Csp3
0.62
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
4
Molar refractivity
263.88
TPSA
159.82

LogP / Solubility

WLOGP
11.39
MLOGP
10.11
XLogP3
14
Consensus LogP
11.83
Log S (ESOL)
-11.85
Class (ESOL)
Insoluble
Log S (Ali)
-15.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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