4-Hexylaniline

Introduction

CAS No. :	33228-45-4	MDL No. :	MFCD00007927
Formula :	C12H19N	Boiling Point :	No data available
Linear Structure Formula :	NH2C6H4C6H13	InChI Key :	OVEMTTZEBOCJDV-UHFFFAOYSA-N
M.W :	177.29	Pubchem ID :	36382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.85
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0442 mg/ml ; 0.000249 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.00606 mg/ml ; 0.0000342 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.00633 mg/ml ; 0.0000357 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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