31945-06-9 (S)-3-(Piperidin-2-yl)pyridine dihydrochloride

Introduction

CAS No. :	31945-06-9	MDL No. :	MFCD07375397
Formula :	C10H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVAXNODSVITPGV-XRIOVQLTSA-N
M.W :	235.15	Pubchem ID :	45782737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.96
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.16 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.427 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.141 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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

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