4-Butylbenzenamine

Introduction

CAS No. :	104-13-2	MDL No. :	MFCD00007925
Formula :	C10H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGIQUQKNJJTLSZ-UHFFFAOYSA-N
M.W :	149.23	Pubchem ID :	7694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.23
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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.191 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.0815 mg/ml ; 0.000546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0358 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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