(2R,3R,4R,5S,6S)-2-(Acetoxymethyl)-6-(4-chloro-3-(4-ethoxybenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-tr

Introduction

CAS No. :	461432-25-7	MDL No. :	MFCD22494949
Formula :	C29H33ClO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKOQYKRDCDCNOR-ZCCUTQAASA-N
M.W :	577.02	Pubchem ID :	10415783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	14
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.77
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.57
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	4.85
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.00294 mg/ml ; 0.0000051 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.39
Solubility :	0.000234 mg/ml ; 0.000000405 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000757 mg/ml ; 0.000000131 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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