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CAS 18196-00-4 8-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-chromen-2-one molecular structure lightbox
CAS RN: 18196-00-4

8-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-chromen-2-one

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  • Product code: starshine_CAS18196-00-4
  • Purity/Analytical Methods: >99.0%
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18196-00-4 / 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one

Standard CAS: 18196-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18196-00-4
Multi CAS
No
Molecular Formula
C16H20O6
Molecular Weight
308.330000
Exact Mass
308.125988
SMILES
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1
InChIKey
JVCJUTNJQMKKCK-CYBMUJFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
81.6
TPSA
89.13

LogP / Solubility

WLOGP
1.48
MLOGP
1.32
XLogP3
1.4
Consensus LogP
1.4
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.55

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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