Methyl 5-phenylisoxazole-3-carboxylate

Introduction

CAS No. :	51677-09-9	MDL No. :	MFCD02159553
Formula :	C11H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMPLCJOQBDGMKT-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	905953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.22
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.133 mg/ml ; 0.000656 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0622 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0295 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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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