tert-Butyl 3-(cyclopropylamino)pyrrolidine-1-carboxylate

Introduction

CAS No. :	887587-25-9	MDL No. :	MFCD06656604
Formula :	C12H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYEGQEQHIFRJSY-UHFFFAOYSA-N
M.W :	226.32	Pubchem ID :	53346608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.89
TPSA :	41.57 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.47 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.8 mg/ml ; 0.0124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.03 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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