N-(4-Chlorophenyl)-3-((4-chlorophenyl)amino)-2-(3-methylisoxazol-5-yl)acrylamide

Introduction

CAS No. :	917837-54-8	MDL No. :	MFCD18086897
Formula :	C19H15Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	388.25	Pubchem ID :	-
Synonyms :	AVL-3288;UCI-4083;Anvylic-3288;XY-4083	Chemical Name :	N-(4-Chlorophenyl)-3-((4-chlorophenyl)amino)-2-(3-methylisoxazol-5-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.24
TPSA :	67.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	4.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.000937 mg/ml ; 0.00000241 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.37
Solubility :	0.000166 mg/ml ; 0.000000429 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.97
Solubility :	0.0000042 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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