Methyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate

Introduction

CAS No. :	890190-22-4	MDL No. :	MFCD07086826
Formula :	C21H25N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPLBXOVTSNRBFB-UHFFFAOYSA-N
M.W :	383.44	Pubchem ID :	6457069
Synonyms :	WD-Repeat Protein 5-0103	Chemical Name :	Methyl 3-(3-methoxybenzamido)-4-(4-methylpiperazin-1-yl)benzoate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.69
TPSA :	71.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0839 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.084 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00229 mg/ml ; 0.00000597 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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