4-(Ethyl(1-(4-methoxyphenyl)propan-2-yl)amino)butan-1-ol

Introduction

CAS No. :	14367-47-6	MDL No. :	MFCD01656164
Formula :	C16H27NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGZAPRVKIAFOPL-UHFFFAOYSA-N
M.W :	265.39	Pubchem ID :	26649
Synonyms :	Mebeverine metabolite Mebeverine alcohol	Chemical Name :	4-(Ethyl(1-(4-methoxyphenyl)propan-2-yl)amino)butan-1-ol

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.41
TPSA :	32.7 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.249 mg/ml ; 0.000938 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.113 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00765 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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