CAS RN: 1221-43-8
(+)-8-(2-Hydroxy-3-methyl-3-butenyl)-7-methoxy-2H-1-benzopyran-2-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1221-43-8
- Purity/Analytical Methods: >99.0%
1221-43-8 / 8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
Basic Information
CAS
1221-43-8
Multi CAS
No
Molecular Formula
C15H16O4
Molecular Weight
260.280000
Exact Mass
260.104859
SMILES
CC(=C)[C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3/t12-/m0/s1
InChIKey
SQSRYWNOKPJENY-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.56
TPSA
59.67
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2.8
Consensus LogP
2.36
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-2.69
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
2
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