CAS RN: 219649-95-3
Griffipavixanthone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260110 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS219649-95-3
- Purity/Analytical Methods: >99.0%
219649-95-3 / (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one
Basic Information
CAS
219649-95-3
Multi CAS
No
Molecular Formula
C36H28O12
Molecular Weight
652.600000
Exact Mass
652.158076
SMILES
CC1=C[C@@H]2[C@@H]([C@H](C3=C(C(=C4C(=C23)C(=O)C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C7=C6C(=O)C8=C(C=C(C=C8O7)O)O)O)O)C(C1)(C)C
InChI
InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1
InChIKey
KAPVRSRPLHVWCH-JNFGOLMQSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
28
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
12
H-bond donors
8
Molar refractivity
173.53
TPSA
222.26
LogP / Solubility
WLOGP
6.07
MLOGP
5.4
XLogP3
6
Consensus LogP
5.82
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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