(S)-Azetidin-2-ylmethanol

Introduction

CAS No. :	104587-62-4	MDL No. :	MFCD10565790
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTWWNKCHSPDIQW-BYPYZUCNSA-N
M.W :	87.12	Pubchem ID :	10855374
Synonyms :		Chemical Name :	(S)-Azetidin-2-ylmethanol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.11
TPSA :	32.26 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.12
Solubility :	115.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.49
Solubility :	268.0 mg/ml ; 3.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.26
Solubility :	48.2 mg/ml ; 0.553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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