2-(5-(tert-Butyl)isoxazol-3-yl)-N-(3-chlorophenyl)-2-oxoacetohydrazonoyl cyanide

Introduction

CAS No. :	263707-16-0	MDL No. :	N/A
Formula :	C16H15ClN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXEATJQGQHDURZ-DEDYPNTBSA-N
M.W :	330.77	Pubchem ID :	6077765
Synonyms :		Chemical Name :	2-(5-(tert-Butyl)isoxazol-3-yl)-N-(3-chlorophenyl)-2-oxoacetohydrazonoyl cyanide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.05
TPSA :	91.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	5.22
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00207 mg/ml ; 0.00000626 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.88
Solubility :	0.0000431 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000609 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.48

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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