tert-Butyl bis(oxazol-4-ylmethyl)carbamate

Introduction

CAS No. :	1646152-48-8	MDL No. :	MFCD28369487
Formula :	C13H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJRQCERJVRSPIJ-UHFFFAOYSA-N
M.W :	279.29	Pubchem ID :	86583054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.47
TPSA :	81.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	2.17 mg/ml ; 0.00777 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.39 mg/ml ; 0.00498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.064 mg/ml ; 0.000229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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