2,2-Dimehtyl-N-pyridin-3-yl-propionamide

Introduction

CAS No. :	70298-88-3	MDL No. :	MFCD00996243
Formula :	C10H14N2O	Boiling Point :	No data available
Linear Structure Formula :	C5H4N(NHCOC4H9)	InChI Key :	VQXVCVTZSTYIMG-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	4655044
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 :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.05 mg/ml ; 0.0059 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.87 mg/ml ; 0.00488 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 :	1.64

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

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