tert-Butyl (4-(oxazol-5-yl)benzyl)carbamate

Introduction

CAS No. :	1360616-36-9	MDL No. :	MFCD28965257
Formula :	C15H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLQHDTLQLUCSCE-UHFFFAOYSA-N
M.W :	274.32	Pubchem ID :	89689627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.45
TPSA :	64.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.205 mg/ml ; 0.000747 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0873 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00212 mg/ml ; 0.00000774 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P305+P351+P338	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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