N,N-Dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide

Introduction

CAS No. :	945128-26-7	MDL No. :	MFCD09782785
Formula :	C19H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDKGACIWVAOUQH-UHFFFAOYSA-N
M.W :	316.44	Pubchem ID :	17253208
Synonyms :	ML249;CID-17253208	Chemical Name :	N,N-Dicyclohexyl-5-cyclopropylisoxazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.79
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.71
TPSA :	46.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0132 mg/ml ; 0.0000417 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.00283 mg/ml ; 0.00000894 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0334 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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

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