(S)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde

Introduction

CAS No. :	102308-32-7	MDL No. :	MFCD00209557
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	C3H6ONCH2CHCO2C4H9COH	InChI Key :	PNJXYVJNOCLJLJ-MRVPVSSYSA-N
M.W :	229.27	Pubchem ID :	179824
Synonyms :		Chemical Name :	(S)-3-Boc-2,2-dimethyloxazolidine-4-carboxaldehyde

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.72
TPSA :	55.84 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.25 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.78 mg/ml ; 0.0165 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	15.3 mg/ml ; 0.0667 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine