(S)-tert-Butyl 2-(5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	1228551-96-9	MDL No. :	MFCD26392790
Formula :	C22H24BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRKPXLLHPXXZJJ-IBGZPJMESA-N
M.W :	442.35	Pubchem ID :	59610569
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.06
TPSA :	58.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	4.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.74
Solubility :	0.000801 mg/ml ; 0.00000181 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.87
Solubility :	0.000598 mg/ml ; 0.00000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000234 mg/ml ; 0.0000000528 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

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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