tert-Butyl 2-(bromomethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	181258-46-8	MDL No. :	MFCD03425263
Formula :	C10H18BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OSMADJAEHVCZKN-UHFFFAOYSA-N
M.W :	264.16	Pubchem ID :	14821711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.46
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.476 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.535 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.47 mg/ml ; 0.00557 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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