(R)-1-Boc-3-(Dimethylamino)pyrrolidine

Introduction

CAS No. :	1004538-33-3	MDL No. :	MFCD11053517
Formula :	C11H22N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SOFNSBHMEVBTNR-SECBINFHSA-N
M.W :	214.30	Pubchem ID :	50999107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.3
TPSA :	32.78 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.77 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.9 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	16.5 mg/ml ; 0.0771 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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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