N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide

Introduction

CAS No. :	1146963-51-0	MDL No. :	MFCD25976644
Formula :	C18H17F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	350.34	Pubchem ID :	-
Synonyms :	(E/Z)-J147	Chemical Name :	N-(2,4-Dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.44
TPSA :	41.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00392 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.0016 mg/ml ; 0.00000458 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000318 mg/ml ; 0.000000908 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.74

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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