N-Benzylbenzamide

Introduction

CAS No. :	1485-70-7	MDL No. :	MFCD00003070
Formula :	C14H13NO	Boiling Point :	-
Linear Structure Formula :	C6H5CH2NHC(O)C6H5	InChI Key :	LKQUCICFTHBFAL-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	73878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.93
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.301 mg/ml ; 0.00143 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.705 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.000997 mg/ml ; 0.00000472 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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