1-Benzyl-1,4-dihydronicotinamide

Introduction

CAS No. :	952-92-1	MDL No. :	MFCD00059769
Formula :	C13H14N2O	Boiling Point :	No data available
Linear Structure Formula :	C5H5N(CH2C6H5)(CONH2)	InChI Key :	CMNUYDSETOTBDE-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	95276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.91
TPSA :	46.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.5 mg/ml ; 0.007 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	2.05 mg/ml ; 0.00958 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.841 mg/ml ; 0.00393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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