N-Phenylpicolinamide

Introduction

CAS No. :	10354-53-7	MDL No. :	MFCD00511984
Formula :	C12H10N2O	Boiling Point :	No data available
Linear Structure Formula :	C6H5NHC(O)C5H4N	InChI Key :	GVBHRBMWXDCRHZ-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	7020657
Synonyms :		Chemical Name :	N-Phenylpicolinamide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.45
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.798 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.13 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00564 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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