Azetidine

Introduction

CAS No. :	503-29-7	MDL No. :	MFCD00005165
Formula :	C3H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HONIICLYMWZJFZ-UHFFFAOYSA-N
M.W :	57.09	Pubchem ID :	10422
Synonyms :

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.14
TPSA :	12.03 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	40.4 mg/ml ; 0.708 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	106.0 mg/ml ; 1.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	15.1 mg/ml ; 0.265 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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