2,2-Dimethyl-N-pyridin-2-yl-propionamide

Introduction

CAS No. :	86847-59-8	MDL No. :	MFCD00460277
Formula :	C10H14N2O	Boiling Point :	No data available
Linear Structure Formula :	C5H4N(NHCOC4H9)	InChI Key :	CGSPVYCZBDFPHJ-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	1051519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.71
TPSA :	41.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.787 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.54 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.104 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317-H319-H335	Packing Group:
GHS Pictogram:

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