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CAS 1415795-50-4 Angustin A molecular structure lightbox
CAS RN: 1415795-50-4

Angustin A

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 5mg Out of stock 30 business days Inquiry
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Batchno.20251011 5mg Out of stock Inquiry
  • Product code: starshine_CAS1415795-50-4
  • Purity/Analytical Methods: >99.0%
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1415795-50-4 / 1,8-dihydroxy-2,3,5-trimethoxyxanthen-9-one

Standard CAS: 1415795-50-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415795-50-4
Multi CAS
No
Molecular Formula
C16H14O7
Molecular Weight
318.280000
Exact Mass
318.073953
SMILES
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C=C3O2)OC)OC)O
InChI
InChI=1S/C16H14O7/c1-20-8-5-4-7(17)11-13(18)12-9(23-15(8)11)6-10(21-2)16(22-3)14(12)19/h4-6,17,19H,1-3H3
InChIKey
YHSSNUSRPSUDRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
82.98
TPSA
98.36

LogP / Solubility

WLOGP
2.38
MLOGP
2.11
XLogP3
2.7
Consensus LogP
2.4
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.97

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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