(S)-1-Boc-3-Aminopyrrolidine

Introduction

CAS No. :	147081-44-5	MDL No. :	MFCD03419271
Formula :	C9H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMIBWIAICVBURI-ZETCQYMHSA-N
M.W :	186.25	Pubchem ID :	854071
Synonyms :		Chemical Name :	(S)-1-Boc-3-Aminopyrrolidine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.49
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	17.4 mg/ml ; 0.0934 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	14.7 mg/ml ; 0.0791 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	43.0 mg/ml ; 0.231 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P280-P301+P310-P305+P351+P338-P310-P321-P330-P405-P501	UN#:	2810
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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