2-Phenyloxazole-4-carbaldehyde

Introduction

CAS No. :	20771-08-8	MDL No. :	MFCD06738551
Formula :	C10H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMJNJCYAIKTNKK-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	15555141
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.33
TPSA :	43.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.497 mg/ml ; 0.00287 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.821 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0346 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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