402948-37-2|Ethyl 2-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)acetate

Introduction

CAS No. :	402948-37-2	MDL No. :	MFCD10565679
Formula :	C16H22N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANQVKHGDALCPFZ-UHFFFAOYSA-N
M.W :	302.37	Pubchem ID :	11673863
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.03
TPSA :	61.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.601 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.929 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0336 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.6

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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