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CAS 14348-21-1 4,9-Bis[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one molecular structure lightbox
CAS RN: 14348-21-1

4,9-Bis[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one

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  • Product code: starshine_CAS14348-21-1
  • Purity/Analytical Methods: >99.0%
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14348-21-1 / 4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

Standard CAS: 14348-21-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14348-21-1
Multi CAS
No
Molecular Formula
C21H22O5
Molecular Weight
354.400000
Exact Mass
354.146724
SMILES
CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)C
InChI
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
InChIKey
HJMDOAWWVCOEDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
13
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
102.11
TPSA
61.81

LogP / Solubility

WLOGP
5.23
MLOGP
4.62
XLogP3
5.3
Consensus LogP
5.05
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.17

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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