CAS RN: 666-99-9
AGARIC ACID
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250527 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS666-99-9
- Purity/Analytical Methods: >99.0%
666-99-9 / 2-hydroxynonadecane-1,2,3-tricarboxylic acid
Basic Information
CAS
666-99-9
Multi CAS
No
Molecular Formula
C22H40O7
Molecular Weight
416.500000
Exact Mass
416.277404
InChI
InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKey
HZLCGUXUOFWCCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.86
Rotatable bonds
20
H-bond acceptors
4
H-bond donors
4
Molar refractivity
110.89
TPSA
132.13
LogP / Solubility
WLOGP
4.85
MLOGP
4.29
XLogP3
6.5
Consensus LogP
5.21
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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