(S)-tert-Butyl 4-(hydroxymethyl)-2,2-dimethyloxazolidine-3-carboxylate

Introduction

CAS No. :	108149-65-1	MDL No. :	MFCD11041410
Formula :	C11H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWFOEHLGMZJBAA-QMMMGPOBSA-N
M.W :	231.29	Pubchem ID :	11053463
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.68
TPSA :	59.0 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	6.78 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	5.16 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	20.3 mg/ml ; 0.0877 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332	Packing Group:	N/A
GHS Pictogram:

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