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CAS 1415795-51-5 Angustin B molecular structure lightbox
CAS RN: 1415795-51-5

Angustin B

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 5mg Out of stock 30 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260203 5mg Out of stock Inquiry
  • Product code: starshine_CAS1415795-51-5
  • Purity/Analytical Methods: >99.0%
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1415795-51-5 / 8-hydroxy-1,2,3,5-tetramethoxyxanthen-9-one

Standard CAS: 1415795-51-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415795-51-5
Multi CAS
No
Molecular Formula
C17H16O7
Molecular Weight
332.300000
Exact Mass
332.089603
SMILES
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
InChI
InChI=1S/C17H16O7/c1-20-9-6-5-8(18)12-14(19)13-10(24-15(9)12)7-11(21-2)16(22-3)17(13)23-4/h5-7,18H,1-4H3
InChIKey
INPVBAKWKVYAES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
87.86
TPSA
87.36

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3
Consensus LogP
2.69
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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