CAS RN: 118555-82-1
Phaseoloidin
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock1 grade group
- Product code: starshine_CAS118555-82-1
- Purity/Analytical Methods: >99.0%
118555-82-1 / 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
Phenylacetic acid + 2O, O-Hex | TEA55582
Basic Information
CAS
118555-82-1
Multi CAS
Yes
Molecular Formula
C14H18O9
Molecular Weight
330.290000
Exact Mass
330.095082
SMILES
C1=CC(=C(C=C1O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1
InChIKey
MVFYXXNAFZRZAM-RGCYKPLRSA-N
Synonyms
Phenylacetic acid + 2O, O-Hex
TEA55582
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
73.84
TPSA
156.91
LogP / Solubility
WLOGP
-1.8
MLOGP
-1.57
XLogP3
-1.2
Consensus LogP
-1.52
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.91
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)
-6.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
Customers Also Viewed
-
Floribundone 1
- CAS RN: 118555-84-3
- Product Code: starshine_CAS118555-84-3
- Purity/Analytical method: >99.0%
-
Zileuton (sodiuM)
- CAS RN: 118569-21-4
- Product Code: starshine_CAS118569-21-4
- Purity/Analytical method: >99.0%
-
2-(o-tolyl)piperidine
- CAS RN: 118576-99-1
- Product Code: starshine_CAS118576-99-1
- Purity/Analytical method: >99.0%
-
N-(4-PHENYLBENZYLIDENE)BENZYLAMINE
- CAS RN: 118578-71-5
- Product Code: starshine_CAS118578-71-5
- Purity/Analytical method: >99.0%
-
“7-(6’R-hydroxy-3′,7′-dimethylocta-2′,7′-dienyloxy)coumarin”
- CAS RN: 118584-19-3
- Product Code: starshine_CAS118584-19-3
- Purity/Analytical method: >99.0%
-
VD3-D6
- CAS RN: 118584-54-6
- Product Code: starshine_CAS118584-54-6
- Purity/Analytical method: >99.0%
