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CAS 23733-92-8 trans-Methylkhellactone molecular structure lightbox
CAS RN: 23733-92-8

trans-Methylkhellactone

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  • Product code: starshine_CAS23733-92-8
  • Purity/Analytical Methods: >99.0%
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23733-92-8 / (9R,10S)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

Standard CAS: 23733-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23733-92-8
Multi CAS
No
Molecular Formula
C15H16O5
Molecular Weight
276.280000
Exact Mass
276.099774
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)O)C
InChI
InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14+/m0/s1
InChIKey
MDDPVXHWOABQJQ-UONOGXRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.95
TPSA
68.9

LogP / Solubility

WLOGP
2.01
MLOGP
1.78
XLogP3
1.3
Consensus LogP
1.7
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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)
-2.98

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
2.5

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