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CAS 111441-88-4 Picembrin diacetate molecular structure lightbox
CAS RN: 111441-88-4

Picembrin diacetate

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  • Product code: starshine_CAS111441-88-4
  • Purity/Analytical Methods: >99.0%
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111441-88-4 / [(2S)-5-acetyloxy-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate

Pinocembrin diacetate | DTXSID60397064 | Pinocembrin diacetic acid

Standard CAS: 111441-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111441-88-4
Multi CAS
Yes
Molecular Formula
C19H16O6
Molecular Weight
340.300000
Exact Mass
340.094688
SMILES
CC(=O)OC1=CC2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)OC(=O)C
InChI
InChI=1S/C19H16O6/c1-11(20)23-14-8-17(24-12(2)21)19-15(22)10-16(25-18(19)9-14)13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3/t16-/m0/s1
InChIKey
YZOMNXCYSIYMOX-INIZCTEOSA-N
Synonyms
Pinocembrin diacetate DTXSID60397064 Pinocembrin diacetic acid RefChem:371682 DTXCID60347923

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
87.82
TPSA
78.9

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
2.4
Consensus LogP
2.84
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

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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