3-Methyl-N-(3-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoxazole-5-carboxamide

Introduction

CAS No. :	924473-59-6	MDL No. :	MFCD08495674
Formula :	C19H14F3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVOKFRPKSAWELK-UHFFFAOYSA-N
M.W :	389.33	Pubchem ID :	9438169
Synonyms :	T 5601640;T56-LIM Kinase Inhibito	Chemical Name :	3-Methyl-N-(3-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoxazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.9
TPSA :	84.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.0111 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00297 mg/ml ; 0.00000762 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.000013 mg/ml ; 0.0000000333 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301-H413	Packing Group:	Ⅲ
GHS Pictogram:

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