CAS RN: 536-08-3
DIGALLIC ACID
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS536-08-3
- Purity/Analytical Methods: >99.0%
536-08-3 / 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
Basic Information
CAS
536-08-3
Multi CAS
Yes
Molecular Formula
C14H10O9
Molecular Weight
322.220000
Exact Mass
322.032482
InChI
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
InChIKey
COVFEVWNJUOYRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
6
Molar refractivity
73.13
TPSA
164.75
LogP / Solubility
WLOGP
1.13
MLOGP
1.01
XLogP3
1.1
Consensus LogP
1.08
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Purity/Analytical method: >99.0%
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