CAS RN: 911004-72-3
Furowanin A
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS911004-72-3
- Purity/Analytical Methods: >99.0%
911004-72-3 / 6-(3,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
Basic Information
CAS
911004-72-3
Multi CAS
Yes
Molecular Formula
C25H26O7
Molecular Weight
438.500000
Exact Mass
438.167853
InChI
InChI=1S/C25H26O7/c1-12(2)5-7-14-23-15(10-19(32-23)25(3,4)30)21(28)20-22(29)16(11-31-24(14)20)13-6-8-17(26)18(27)9-13/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3
InChIKey
NMEQUFXTRAXRGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
120.47
TPSA
120.36
LogP / Solubility
WLOGP
4.16
MLOGP
3.69
XLogP3
4.6
Consensus LogP
4.15
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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