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CAS 1443218-16-3 Trilepisflavan molecular structure lightbox
CAS RN: 1443218-16-3

Trilepisflavan

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  • Product code: starshine_CAS1443218-16-3
  • Purity/Analytical Methods: >99.0%
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1443218-16-3 / (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol

Standard CAS: 1443218-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443218-16-3
Multi CAS
No
Molecular Formula
C17H18O4
Molecular Weight
286.320000
Exact Mass
286.120509
SMILES
COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)OC
InChI
InChI=1S/C17H18O4/c1-19-15-8-5-12(9-17(15)20-2)14-7-4-11-3-6-13(18)10-16(11)21-14/h3,5-6,8-10,14,18H,4,7H2,1-2H3/t14-/m0/s1
InChIKey
AMCXSJQLANFRSQ-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.34
TPSA
47.92

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.4
Consensus LogP
3.32
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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

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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