2-Benzylaniline

Introduction

CAS No. :	28059-64-5	MDL No. :	MFCD00007750
Formula :	C13H13N	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH2C6H4NH2	InChI Key :	DWOBGCPUQNFAFB-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	119805
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.3
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0961 mg/ml ; 0.000525 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.158 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00201 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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