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CAS 162290-05-3 7,3′-Dihydroxy-4′-Methoxyflavan molecular structure lightbox
CAS RN: 162290-05-3

7,3′-Dihydroxy-4′-Methoxyflavan

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  • Product code: starshine_CAS162290-05-3
  • Purity/Analytical Methods: >99.0%
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162290-05-3 / (2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Standard CAS: 162290-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162290-05-3
Multi CAS
No
Molecular Formula
C16H16O4
Molecular Weight
272.290000
Exact Mass
272.104859
SMILES
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O
InChI
InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1
InChIKey
KGTOSQKIOMIICT-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.46
TPSA
58.92

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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