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CAS 57361-74-7 Dihydroepistephamiersine 6-acetate molecular structure lightbox
CAS RN: 57361-74-7

Dihydroepistephamiersine 6-acetate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS57361-74-7
  • Purity/Analytical Methods: >99.0%
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57361-74-7 / [(1S,8S,10S,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] acetate

Standard CAS: 57361-74-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57361-74-7
Multi CAS
Yes
Molecular Formula
C23H31NO7
Molecular Weight
433.500000
Exact Mass
433.210052
InChI
InChI=1S/C23H31NO7/c1-13(25)30-17-11-21-9-10-24(2)22(21)12-16(31-23(22,29-6)20(17)28-5)14-7-8-15(26-3)19(27-4)18(14)21/h7-8,16-17,20H,9-12H2,1-6H3/t16-,17-,20-,21-,22-,23?/m0/s1
InChIKey
SCWUZSBREAMJGL-JIVIZWELSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
110.35
TPSA
75.69

LogP / Solubility

WLOGP
2.18
MLOGP
1.95
XLogP3
1.4
Consensus LogP
1.84
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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