CAS RN: 212842-64-3
Cowaxanthone B
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS212842-64-3
- Purity/Analytical Methods: >99.0%
212842-64-3 / 1,3-dihydroxy-6,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Basic Information
CAS
212842-64-3
Multi CAS
No
Molecular Formula
C25H28O6
Molecular Weight
424.500000
Exact Mass
424.188589
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=CC(=C(C(=C3C2=O)CC=C(C)C)OC)OC)O)C
InChI
InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-18-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)20(29-5)12-19(21)31-18/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKey
BLZDSTHKFQEOIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
122.69
TPSA
89.13
LogP / Solubility
WLOGP
5.39
MLOGP
4.77
XLogP3
6.6
Consensus LogP
5.59
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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