118994-84-6 4-Oxazolecarboxaldehyde

Introduction

CAS No. :	118994-84-6	MDL No. :	MFCD02179512
Formula :	C4H3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBWIIXBEPINWPB-UHFFFAOYSA-N
M.W :	97.07	Pubchem ID :	14281432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.89
TPSA :	43.1 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	10.0 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	24.9 mg/ml ; 0.256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	7.66 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317-H319	Packing Group:
GHS Pictogram:

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