tert-Butyl 4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidine-1-carboxylate

Introduction

CAS No. :	1181267-36-6	MDL No. :	MFCD26960659
Formula :	C21H31N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLBGIVZZFISEJL-UHFFFAOYSA-N
M.W :	373.49	Pubchem ID :	54672427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.62
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.14
TPSA :	56.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0598 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0465 mg/ml ; 0.000125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00642 mg/ml ; 0.0000172 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.38

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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