Methyl benzo[d]oxazole-2-carboxylate

Introduction

CAS No. :	27383-86-4	MDL No. :	MFCD09701312
Formula :	C9H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDKNBNOOCSNPNS-UHFFFAOYSA-N
M.W :	177.16	Pubchem ID :	13353743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.29
TPSA :	52.33 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.428 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.289 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.182 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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