1811-31-0 N-Acetyl-D-galactosamine

Introduction

CAS No. :	1811-31-0	MDL No. :	MFCD00135832
Formula :	C8H15NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBLBDJOUHNCFQT-OSMVPFSASA-N
M.W :	221.21	Pubchem ID :	92164
Synonyms :	N-Acetylgalactosamine;GalNAc;N-Acetyl-D-galactosamine	Chemical Name :	N-Acetyl-D-galactosamine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	48.42
TPSA :	127.09 Ų

Pharmacokinetics

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) :	-8.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-3.23
Log Po/w (MLOGP) :	-2.73
Log Po/w (SILICOS-IT) :	-1.4
Consensus Log Po/w :	-1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.33
Solubility :	477.0 mg/ml ; 2.16 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.44
Solubility :	81.2 mg/ml ; 0.367 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.48
Solubility :	6620.0 mg/ml ; 29.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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