Ethyl 1-benzhydrylazetidine-3-carboxylate

Introduction

CAS No. :	887591-82-4	MDL No. :	MFCD07787081
Formula :	C19H21NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BSXVAZZGSMOSNR-UHFFFAOYSA-N
M.W :	295.38	Pubchem ID :	3300764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.72
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0415 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0523 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.37
Solubility :	0.00126 mg/ml ; 0.00000426 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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