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CAS 156041-02-0 Qianhucoumarin E molecular structure lightbox
CAS RN: 156041-02-0

Qianhucoumarin E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250809 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS156041-02-0
  • Purity/Analytical Methods: >99.0%
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156041-02-0 / [(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate

Standard CAS: 156041-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156041-02-0
Multi CAS
No
Molecular Formula
C19H18O6
Molecular Weight
342.300000
Exact Mass
342.110338
SMILES
C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
InChI
InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+
InChIKey
PGOMXBOHQUBUMI-BJMVGYQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
90.83
TPSA
82.81

LogP / Solubility

WLOGP
3.02
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.66

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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