N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride

Introduction

CAS No. :	554-92-7	MDL No. :	MFCD00057999
Formula :	C21H29ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIIZEEPFHXAUND-UHFFFAOYSA-N
M.W :	424.92	Pubchem ID :	68385
Synonyms :	Ro 2-9578;Trimethobenzamide (hydrochloride);Trimethobenzamide hydrochloride	Chemical Name :	N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4,5-trimethoxybenzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.18
TPSA :	69.26 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0424 mg/ml ; 0.0000997 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.21
Solubility :	0.0261 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000215 mg/ml ; 0.000000507 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P284-P301+P312+P330-P304+P340-P342+P311	UN#:	2811
Hazard Statements:	H302-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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