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CAS 17934-12-2 (S)-2,3-Dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one molecular structure lightbox
CAS RN: 17934-12-2

(S)-2,3-Dihydro-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one

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  • Product code: starshine_CAS17934-12-2
  • Purity/Analytical Methods: >99.0%
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17934-12-2 / (3S)-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one

Standard CAS: 17934-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17934-12-2
Multi CAS
No
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
SMILES
COC1=CC=C(C=C1)C[C@@]2(COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m0/s1
InChIKey
BLSFQQNRFOVLGQ-KRWDZBQOSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
81.24
TPSA
96.22

LogP / Solubility

WLOGP
1.66
MLOGP
1.47
XLogP3
2.4
Consensus LogP
1.84
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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