2-(4-Aminobenzyl)aniline

Introduction

CAS No. :	1208-52-2	MDL No. :	MFCD01670227
Formula :	C13H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTNMPUFESIRPQP-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	14580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.7
TPSA :	52.04 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.248 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.246 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00492 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301+H311+H331-H317-H319-H341-H410	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine