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CAS 61135-92-0 (6aS-cis)-9-Methoxy-6H-benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol molecular structure lightbox
CAS RN: 61135-92-0

(6aS-cis)-9-Methoxy-6H-benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol

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Batchno.20260222 1mg Out of stock Inquiry
  • Product code: starshine_CAS61135-92-0
  • Purity/Analytical Methods: >99.0%
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61135-92-0 / 9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol

Standard CAS: 61135-92-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61135-92-0
Multi CAS
Yes
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
InChI
InChI=1S/C16H14O5/c1-19-10-3-5-12-14(7-10)21-15-11-4-2-9(17)6-13(11)20-8-16(12,15)18/h2-7,15,17-18H,8H2,1H3/t15-,16+/m0/s1
InChIKey
SXKBOSYKWYQHMV-JKSUJKDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
73.86
TPSA
68.15

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
1.5
Consensus LogP
1.83
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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