1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride

Introduction

CAS No. :	75144-12-6	MDL No. :	MFCD01220371
Formula :	C11H14Cl3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRRKQCKNKRZOPV-UHFFFAOYSA-N
M.W :	282.59	Pubchem ID :	2876896
Synonyms :		Chemical Name :	1-(3,4-Dichlorophenyl)-3-(dimethylamino)propan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.94
TPSA :	20.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0263 mg/ml ; 0.0000931 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0301 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00885 mg/ml ; 0.0000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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