N-(4-(4-Aminobenzyl)phenyl)acetamide

Introduction

CAS No. :	24367-94-0	MDL No. :	MFCD02752271
Formula :	C15H16N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SQTDJPRWHARDHF-UHFFFAOYSA-N
M.W :	240.30	Pubchem ID :	97263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.61
TPSA :	55.12 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.144 mg/ml ; 0.000599 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0856 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00106 mg/ml ; 0.00000443 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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