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CAS 1776-30-3 2′,4′-DIHYDROXYCHALCONE molecular structure lightbox
CAS RN: 1776-30-3

2′,4′-DIHYDROXYCHALCONE

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  • Product code: starshine_CAS1776-30-3
  • Purity/Analytical Methods: >99.0%
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1776-30-3 / (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one

Standard CAS: 1776-30-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1776-30-3
Multi CAS
No
Molecular Formula
C15H12O3
Molecular Weight
240.250000
Exact Mass
240.078644
SMILES
C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
InChIKey
JUMSUVHHUVPSOY-RMKNXTFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.58
TPSA
57.53

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.5
Consensus LogP
3.04
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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