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CAS 19152-36-4 3,4-DIMETHOXY-2′-HYDROXYCHALCONE molecular structure lightbox
CAS RN: 19152-36-4

3,4-DIMETHOXY-2′-HYDROXYCHALCONE

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  • Product code: starshine_CAS19152-36-4
  • Purity/Analytical Methods: >99.0%
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19152-36-4 / (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

Standard CAS: 19152-36-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19152-36-4
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O)OC
InChI
InChI=1S/C17H16O4/c1-20-16-10-8-12(11-17(16)21-2)7-9-15(19)13-5-3-4-6-14(13)18/h3-11,18H,1-2H3/b9-7+
InChIKey
MFLSRHQHCDTOGH-VQHVLOKHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.02
TPSA
55.76

LogP / Solubility

WLOGP
3.31
MLOGP
2.92
XLogP3
3.8
Consensus LogP
3.34
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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)
-2.11

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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