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CAS 137787-00-9 3,6,9,11-Tetrahydroxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one molecular structure lightbox
CAS RN: 137787-00-9

3,6,9,11-Tetrahydroxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251012 1mg Out of stock Inquiry
Batchno.20260515 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS137787-00-9
  • Purity/Analytical Methods: >99.0%
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137787-00-9 / 3,6,9,11-tetrahydroxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one

Standard CAS: 137787-00-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137787-00-9
Multi CAS
No
Molecular Formula
C17H12O7
Molecular Weight
328.270000
Exact Mass
328.058303
SMILES
CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3O)O
InChI
InChI=1S/C17H12O7/c1-6-9(19)5-11-13(14(6)20)15(21)12-8-3-2-7(18)4-10(8)24-17(22)16(12)23-11/h2-5,17-20,22H,1H3
InChIKey
NCWLTPKGFNPAMP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
83.24
TPSA
120.36

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2
Consensus LogP
2.09
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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