CAS RN: 142472-15-9
1,3-bis(2-methoxyphenyl)propane-1,3-dione
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS142472-15-9
- Purity/Analytical Methods: >99.0%
142472-15-9 / 1,3-bis(2-methoxyphenyl)propane-1,3-dione
Basic Information
CAS
142472-15-9
Multi CAS
No
Molecular Formula
C17H16O4
Molecular Weight
284.310000
Exact Mass
284.104859
SMILES
COC1=CC=CC=C1C(=O)CC(=O)C2=CC=CC=C2OC
InChI
InChI=1S/C17H16O4/c1-20-16-9-5-3-7-12(16)14(18)11-15(19)13-8-4-6-10-17(13)21-2/h3-10H,11H2,1-2H3
InChIKey
RICSYNKWOQQKFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
79.27
TPSA
52.6
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
3.1
Consensus LogP
3.02
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
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)
-2.21
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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