111043-48-2 3-Hydroxy-1-methylazetidine

Introduction

CAS No. :	111043-48-2	MDL No. :	MFCD10565802
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJVQAJHYYRVZNE-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	13813927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.2
TPSA :	23.47 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	-0.58
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.0
Consensus Log Po/w :	-0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	84.2 mg/ml ; 0.967 mol/l
Class :	Very soluble
Log S (Ali) :	0.56
Solubility :	315.0 mg/ml ; 3.61 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.48
Solubility :	261.0 mg/ml ; 2.99 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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