870089-49-9 tert-Butyl 3-acetylazetidine-1-carboxylate

Introduction

CAS No. :	870089-49-9	MDL No. :	MFCD18073441
Formula :	C10H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KRFZYPWUCOYOML-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	59841137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.79
TPSA :	46.61 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	13.3 mg/ml ; 0.0666 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	14.7 mg/ml ; 0.0738 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	17.5 mg/ml ; 0.0879 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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