1002355-96-5 tert-Butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate

Introduction

CAS No. :	1002355-96-5	MDL No. :	MFCD16140210
Formula :	C12H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYWJZDFQQJTRDD-UHFFFAOYSA-N
M.W :	241.28	Pubchem ID :	44195530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.02
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.25
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	8.43 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	6.42 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	8.29 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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