tert-Butyl (4-methyloxazol-5-yl)carbamate

Introduction

CAS No. :	3403-45-0	MDL No. :	MFCD24448605
Formula :	C9H14N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRSLXDDGKNZMMM-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	92132780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.71
TPSA :	64.36 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.57 mg/ml ; 0.0079 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.493 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.519 mg/ml ; 0.00262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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