CAS RN: 20721-62-4
BETA-D-GALACTOPYRANOSYLPHENYL ISOTHIOCYANATE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS20721-62-4
- Purity/Analytical Methods: >99.0%
20721-62-4 / 2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
Basic Information
CAS
20721-62-4
Multi CAS
No
Molecular Formula
C13H15NO6S
Molecular Weight
313.330000
Exact Mass
313.062008
SMILES
C1=CC(=CC=C1N=C=S)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2
InChIKey
RWANFUZQWINQBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
75.52
TPSA
111.74
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.34
XLogP3
1
Consensus LogP
0.09
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-4.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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