(S)-2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	210095-58-2	MDL No. :	MFCD17019358
Formula :	C21H25ClN2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLVGFEZTZHIUGZ-YRSVLNEHSA-N
M.W :	452.89	Pubchem ID :	67648053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	115.63
TPSA :	149.21 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	-1.18
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	1.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	8.45 mg/ml ; 0.0187 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	15.7 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000325 mg/ml ; 0.000000718 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.1

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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