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CAS 1616592-59-6 Erythrinin D molecular structure lightbox
CAS RN: 1616592-59-6

Erythrinin D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1616592-59-6
  • Purity/Analytical Methods: >99.0%
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1616592-59-6 / 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)furo[3,2-g]chromen-5-one

Standard CAS: 1616592-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616592-59-6
Multi CAS
No
Molecular Formula
C21H18O6
Molecular Weight
366.400000
Exact Mass
366.110338
SMILES
CC(C)(C1=CC2=C(C3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)O)OC
InChI
InChI=1S/C21H18O6/c1-21(2,25-3)17-8-13-15(27-17)9-16-18(19(13)23)20(24)14(10-26-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3
InChIKey
ZOHYOAYYYIFCIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.06
TPSA
93.04

LogP / Solubility

WLOGP
4.5
MLOGP
3.98
XLogP3
3.7
Consensus LogP
4.06
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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