(S)-3-(Methoxymethyl)pyrrolidine

Introduction

CAS No. :	535924-74-4	MDL No. :	MFCD19226724
Formula :	C6H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTINRJGGSAKCEO-LURJTMIESA-N
M.W :	115.17	Pubchem ID :	26192481
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.64
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-0.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	41.1 mg/ml ; 0.357 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	105.0 mg/ml ; 0.914 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.95 mg/ml ; 0.0516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2924
Hazard Statements:	H302-H314-H226	Packing Group:	Ⅱ
GHS Pictogram:

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