(4-Butylphenyl)methanamine

Introduction

CAS No. :	57802-79-6	MDL No. :	MFCD02258855
Formula :	C11H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBVGSPOHLFKLHM-UHFFFAOYSA-N
M.W :	163.26	Pubchem ID :	4029871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.5
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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.338 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.187 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0151 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P301+P330+P331-P405-P305+P351+P338-P303+P361+P353	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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