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CAS 203734-35-4 4H-1-Benzopyran-4-one, 2-(2,5-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (2S)- molecular structure lightbox
CAS RN: 203734-35-4

4H-1-Benzopyran-4-one, 2-(2,5-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (2S)-

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  • Product code: starshine_CAS203734-35-4
  • Purity/Analytical Methods: >99.0%
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203734-35-4 / (2S)-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one

Standard CAS: 203734-35-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203734-35-4
Multi CAS
No
Molecular Formula
C17H16O6
Molecular Weight
316.300000
Exact Mass
316.094688
SMILES
CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O)C)O
InChI
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)10-5-9(18)3-4-11(10)19/h3-5,13,18-19,21-22H,6H2,1-2H3/t13-/m0/s1
InChIKey
DLAILIPOGIKSMK-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
4
Molar refractivity
81.33
TPSA
107.22

LogP / Solubility

WLOGP
2.83
MLOGP
2.51
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
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)
-2.64

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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