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CAS 13895-92-6 RUTARETIN molecular structure lightbox
CAS RN: 13895-92-6

RUTARETIN

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Batchno.20260110 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS13895-92-6
  • Purity/Analytical Methods: >99.0%
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13895-92-6 / (2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

Standard CAS: 13895-92-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13895-92-6
Multi CAS
No
Molecular Formula
C14H14O5
Molecular Weight
262.260000
Exact Mass
262.084124
SMILES
CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O
InChI
InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
InChIKey
FVFQELHSZVFPDZ-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.57
TPSA
79.9

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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