18085-37-5 Methyl 1-benzylazetidine-2-carboxylate

Introduction

CAS No. :	18085-37-5	MDL No. :	MFCD06657098
Formula :	C12H15NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5CH2)N(CH2)2CHCOOCH3	InChI Key :	CTFFWKWHYDAMKP-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	4385248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.43
TPSA :	29.54 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	1.02 mg/ml ; 0.00497 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.7 mg/ml ; 0.0083 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.311 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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