2-(4-Isopropylphenoxy)-N,N-dimethylethanamine

Introduction

CAS No. :	1001966-91-1	MDL No. :	MFCD03719218
Formula :	C13H21NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNXXJCYWBAALFJ-UHFFFAOYSA-N
M.W :	207.31	Pubchem ID :	888286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.83
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.24 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.29 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0269 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319	Packing Group:
GHS Pictogram:

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