4-(1-Aminoethyl)aniline

Introduction

CAS No. :	90434-58-5	MDL No. :	MFCD07371388
Formula :	C8H12N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDSPOZXUDJUBEZ-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	15580484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.33
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	5.71 mg/ml ; 0.0419 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.36 mg/ml ; 0.0687 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	1.12 mg/ml ; 0.00824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P260-P280-P391-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	2735
Hazard Statements:	H302-H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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