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CAS 142037-79-4 14-Epiandrographolide molecular structure lightbox
CAS RN: 142037-79-4

14-Epiandrographolide

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5 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS142037-79-4
  • Purity/Analytical Methods: >99.0%
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142037-79-4 / (3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

Standard CAS: 142037-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142037-79-4
Multi CAS
No
Molecular Formula
C20H30O5
Molecular Weight
350.400000
Exact Mass
350.209324
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@H](COC3=O)O)(C)CO)O
InChI
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17-,19+,20+/m1/s1
InChIKey
BOJKULTULYSRAS-NPWGMBKGSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
93.56
TPSA
86.99

LogP / Solubility

WLOGP
1.96
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.97
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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