CAS RN: 19397-28-5
Cedrelopsin
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS19397-28-5
- Purity/Analytical Methods: >99.0%
19397-28-5 / 7-hydroxy-6-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Basic Information
CAS
19397-28-5
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CC(=CCC1=C2C(=CC(=C1O)OC)C=CC(=O)O2)C
InChI
InChI=1S/C15H16O4/c1-9(2)4-6-11-14(17)12(18-3)8-10-5-7-13(16)19-15(10)11/h4-5,7-8,17H,6H2,1-3H3
InChIKey
IIEIJMSDKBAFFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.84
TPSA
59.67
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3.5
Consensus LogP
3.06
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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