(S)-tert-butyl 2-(4-bromophenyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	1189152-81-5	MDL No. :	MFCD22741534
Formula :	C15H20BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZDPUQUIZKCNOF-ZDUSSCGKSA-N
M.W :	326.23	Pubchem ID :	57899258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.97
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0188 mg/ml ; 0.0000577 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0239 mg/ml ; 0.0000732 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0149 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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