89808-76-4 5-(3-Chlorophenyl)oxazole

Introduction

CAS No. :	89808-76-4	MDL No. :	MFCD00084974
Formula :	C9H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJVHPUNGYNOCQN-UHFFFAOYSA-N
M.W :	179.60	Pubchem ID :	2735797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.95
TPSA :	26.03 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) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.108 mg/ml ; 0.000599 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.268 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.00766 mg/ml ; 0.0000427 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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