72752-81-9 Methyl 2-mercaptobenzo[d]oxazole-6-carboxylate

Introduction

CAS No. :	72752-81-9	MDL No. :	MFCD09261169
Formula :	C9H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMCZQIFKXIGAFL-UHFFFAOYSA-N
M.W :	209.22	Pubchem ID :	45789990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	52.54
TPSA :	91.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.329 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0475 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.163 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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