3-Ethylaniline

Introduction

CAS No. :	587-02-0	MDL No. :	MFCD00007818
Formula :	C8H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMKPQMFZCBTTAT-UHFFFAOYSA-N
M.W :	121.18	Pubchem ID :	11475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.62
TPSA :	26.02 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.576 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.688 mg/ml ; 0.00568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.2 mg/ml ; 0.00165 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P210-P270-P271-P264-P280-P301+P310-P311-P302+P352-P304+P340-P330-P370+P378-P361+P364-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H227-H373-H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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