2-(2-Methoxypropan-2-yl)pyrrolidine

Introduction

CAS No. :	160142-25-6	MDL No. :	MFCD02093885
Formula :	C8H17NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPGUMFCNPREQSF-UHFFFAOYSA-N
M.W :	143.23	Pubchem ID :	14809673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	46.3
TPSA :	21.26 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	11.1 mg/ml ; 0.0772 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	20.3 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	2.63 mg/ml ; 0.0184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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