2-Boc-aminomethyl-pyrrolidine

Introduction

CAS No. :	149649-58-1	MDL No. :	MFCD06658352
Formula :	C10H20N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPJPFGHHTJLWQQ-UHFFFAOYSA-N
M.W :	200.28	Pubchem ID :	21834643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.3
TPSA :	50.36 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.73 mg/ml ; 0.0386 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.01 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.35 mg/ml ; 0.00675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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