CAS RN: 3804-70-4
2H-Furo(2,3-h)-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylet hyl)-, (S)-
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS3804-70-4
- Purity/Analytical Methods: >99.0%
3804-70-4 / (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one
Basic Information
CAS
3804-70-4
Multi CAS
Yes
Molecular Formula
C14H14O4
Molecular Weight
246.260000
Exact Mass
246.089209
InChI
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1
InChIKey
YRAQEMCYCSSHJG-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.9
TPSA
59.67
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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