CAS RN: 4253-24-1
MELLITIC TRIANHYDRIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS4253-24-1
- Purity/Analytical Methods: >99.0%
4253-24-1 / 4,9,14-trioxatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),7(11)-triene-3,5,8,10,13,15-hexone
Basic Information
CAS
4253-24-1
Multi CAS
No
Molecular Formula
C12O9
Molecular Weight
288.120000
Exact Mass
287.954232
InChI
InChI=1S/C12O9/c13-7-1-2(8(14)19-7)4-6(12(18)21-11(4)17)5-3(1)9(15)20-10(5)16
InChIKey
NNYHMCFMPHPHOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
H-bond acceptors
9
Molar refractivity
66.94
TPSA
141.84
LogP / Solubility
WLOGP
-1.6
MLOGP
-1.4
Consensus LogP
-1
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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