1105662-87-0 tert-Butyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate

Introduction

CAS No. :	1105662-87-0	MDL No. :	MFCD13190429
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHTIDVBYPXKXSK-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	56923823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.64
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.21
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.96
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	14.3 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	14.6 mg/ml ; 0.0644 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	19.8 mg/ml ; 0.0871 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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