1-(Dimethylamino)-3-(2-(3-methoxyphenethyl)phenoxy)propan-2-ol hydrochloride

Introduction

CAS No. :	135261-74-4	MDL No. :	MFCD01697013
Formula :	C20H28ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWZCEYHTWKUNMW-UHFFFAOYSA-N
M.W :	365.89	Pubchem ID :	3070705
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.94
TPSA :	41.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.83
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) :	-4.58
Solubility :	0.00965 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00467 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.96
Solubility :	0.000401 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.34

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

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