(E)-N'-((1H-Pyrrol-2-yl)methylene)-2-(2,4,6-trichlorophenoxy)acetohydrazide

Introduction

CAS No. :	1378872-36-6	MDL No. :	MFCD23098913
Formula :	C13H10Cl3N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	346.60	Pubchem ID :	-
Synonyms :	CID-49843203	Chemical Name :	(E)-N'-((1H-Pyrrol-2-yl)methylene)-2-(2,4,6-trichlorophenoxy)acetohydrazide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.1
TPSA :	66.48 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.013 mg/ml ; 0.0000376 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00368 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000232 mg/ml ; 0.000000668 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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