63177-41-3 1-(Azetidin-1-yl)-2-chloroethanone

Introduction

CAS No. :	63177-41-3	MDL No. :	MFCD06361966
Formula :	C5H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLDWKQVABUJWBD-UHFFFAOYSA-N
M.W :	133.58	Pubchem ID :	2543159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.84
TPSA :	20.31 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	19.4 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	44.7 mg/ml ; 0.334 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	13.9 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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