tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	1352718-88-7	MDL No. :	MFCD24467648
Formula :	C12H18BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GAZHEEFWONCMGH-UHFFFAOYSA-N
M.W :	316.19	Pubchem ID :	56605248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.12
TPSA :	58.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.195 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.203 mg/ml ; 0.000643 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.207 mg/ml ; 0.000656 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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