(S)-N-(2,6-Dimethylphenyl)-2-piperidinecarboxamide

Introduction

CAS No. :	27262-40-4	MDL No. :	MFCD09038786
Formula :	C14H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SILRCGDPZGQJOQ-LBPRGKRZSA-N
M.W :	232.32	Pubchem ID :	10014180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.52
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.369 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.358 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00949 mg/ml ; 0.0000408 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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