CAS RN: 642-05-7
ALLOIMPERATORIN
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS642-05-7
- Purity/Analytical Methods: >99.0%
642-05-7 / 9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
Basic Information
CAS
642-05-7
Multi CAS
Yes
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
InChI
InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3
InChIKey
KDXVVZMYSLWJMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
13
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.06
TPSA
63.58
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
3.9
Consensus LogP
3.65
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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