CAS RN: 129280-34-8
Isoangustone A
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS129280-34-8
- Purity/Analytical Methods: >99.0%
129280-34-8 / 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
129280-34-8
Multi CAS
No
Molecular Formula
C25H26O6
Molecular Weight
422.500000
Exact Mass
422.172939
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3
InChIKey
QNLGNISMYMFVHP-UHFFFAOYSA-N
Physical Properties
Melting Point
191 - 193 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.85
TPSA
111.13
LogP / Solubility
WLOGP
5.3
MLOGP
4.69
XLogP3
6.2
Consensus LogP
5.4
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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