5-Methoxy-3,4-dihydro-2H-pyrrole

Introduction

CAS No. :	5264-35-7	MDL No. :	MFCD01821272
Formula :	C5H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYGNDKJRRNVSEC-UHFFFAOYSA-N
M.W :	99.13	Pubchem ID :	353443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.13
TPSA :	21.59 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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	0.96

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 :	35.6 mg/ml ; 0.359 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	79.1 mg/ml ; 0.798 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	8.46 mg/ml ; 0.0853 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P273-P243-P403	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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