N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide

Introduction

CAS No. :	832115-62-5	MDL No. :	MFCD04133937
Formula :	C11H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYENTKHGMVKGAQ-UHFFFAOYSA-N
M.W :	234.27	Pubchem ID :	19582717
Synonyms :		Chemical Name :	N-Cyclopropyl-5-(thiophen-2-yl)isoxazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.31
TPSA :	83.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.474 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.122 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.0547 mg/ml ; 0.000233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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

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