2-(4-(tert-Butyl)phenoxy)-N,N-dimethylethanamine

Introduction

CAS No. :	73675-45-3	MDL No. :	MFCD06304630
Formula :	C14H23NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YIHQSHZGUVBLTN-UHFFFAOYSA-N
M.W :	221.34	Pubchem ID :	5261951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.52
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0984 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0833 mg/ml ; 0.000376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0117 mg/ml ; 0.000053 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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