(S)-Benzyl 2-methylaziridine-1-carboxylate

Introduction

CAS No. :	946088-68-2	MDL No. :	MFCD19382510
Formula :	C11H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	191.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.01
TPSA :	29.31 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.12 mg/ml ; 0.00587 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.64 mg/ml ; 0.0086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.554 mg/ml ; 0.0029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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