52730-14-0 4-Methylphenyl tetra-O-acetyl-α-D-galactopyranoside

Introduction

CAS No. :	52730-14-0	MDL No. :	MFCD31814462
Formula :	C21H26O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBNBHYQEYRONSE-IFLJBQAJSA-N
M.W :	438.43	Pubchem ID :	54141638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.52
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.5
TPSA :	123.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.68
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0834 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-5.02
Solubility :	0.00416 mg/ml ; 0.0000095 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.349 mg/ml ; 0.000796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.84

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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