CAS RN: 659747-28-1
Isogarciniaxanthone E
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS659747-28-1
- Purity/Analytical Methods: >99.0%
659747-28-1 / 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one
Basic Information
CAS
659747-28-1
Multi CAS
No
Molecular Formula
C28H32O6
Molecular Weight
464.500000
Exact Mass
464.219889
InChI
InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3
InChIKey
HAHRYXGQWSJKPI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
136.05
TPSA
111.13
LogP / Solubility
WLOGP
6.29
MLOGP
5.57
XLogP3
7.9
Consensus LogP
6.59
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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