CAS RN: 501432-61-7
6-CHLORO-3-INDOXYL-N-ACETYL-BETA-D-GALACTOSAMINIDE
Product Availability
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS501432-61-7
- Purity/Analytical Methods: >99.0%
501432-61-7 / N-[(2S,3R,4R,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Basic Information
CAS
501432-61-7
Multi CAS
Yes
Molecular Formula
C16H19CLN2O6
Molecular Weight
370.780000
Exact Mass
370.093164
InChI
InChI=1S/C16H19ClN2O6/c1-7(21)19-13-15(23)14(22)12(6-20)25-16(13)24-11-5-18-10-4-8(17)2-3-9(10)11/h2-5,12-16,18,20,22-23H,6H2,1H3,(H,19,21)/t12-,13-,14+,15-,16-/m1/s1
InChIKey
BPAUSWAPDXGBCS-IBEHDNSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
5
Molar refractivity
89.3
TPSA
124.04
LogP / Solubility
WLOGP
0.14
MLOGP
0.15
XLogP3
0.5
Consensus LogP
0.26
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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