3-Ethynyl-1-tosylazetidin-3-ol

Introduction

CAS No. :	1349199-60-5	MDL No. :	MFCD22421707
Formula :	C12H13NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HZMIQKHGXQUABN-UHFFFAOYSA-N
M.W :	251.30	Pubchem ID :	71669221
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.79
TPSA :	65.99 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.61 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	8.8 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.05 mg/ml ; 0.00419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.97

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

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