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CAS 144506-15-0 2-Propen-1-one, 3-(3,4-dihydroxy-2-Methoxyphenyl)-1-[4-hydroxy-3-(3-Methyl-2-butenyl)p henyl]-, (E)- molecular structure lightbox
CAS RN: 144506-15-0

2-Propen-1-one, 3-(3,4-dihydroxy-2-Methoxyphenyl)-1-[4-hydroxy-3-(3-Methyl-2-butenyl)p henyl]-, (E)-

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  • Product code: starshine_CAS144506-15-0
  • Purity/Analytical Methods: >99.0%
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144506-15-0 / (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

Standard CAS: 144506-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144506-15-0
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)/C=C/C2=C(C(=C(C=C2)O)O)OC)O)C
InChI
InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+
InChIKey
RETRVWFVEFCGOK-RMKNXTFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
100.93
TPSA
86.99

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
4.5
Consensus LogP
4.15
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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