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CAS 1690-62-6 3-HYDROXY-9-METHOXYCOUMESTAN molecular structure lightbox
CAS RN: 1690-62-6

3-HYDROXY-9-METHOXYCOUMESTAN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260225 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1690-62-6
  • Purity/Analytical Methods: >99.0%
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1690-62-6 / 3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Standard CAS: 1690-62-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1690-62-6
Multi CAS
No
Molecular Formula
C16H10O5
Molecular Weight
282.250000
Exact Mass
282.052823
SMILES
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
InChI
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
InChIKey
HHEZPZWGHDOWCQ-UHFFFAOYSA-N

Physical Properties

Melting Point
338 - 339 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.98
TPSA
72.81

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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
3

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