(E)-N-(2,2,2-Trichloro-1-(3-(4-chlorophenyl)thioureido)ethyl)cinnamamide

Introduction

CAS No. :	1164470-53-4	MDL No. :	MFCD00361095
Formula :	C18H15Cl4N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVNBASWNLOIQML-IZZDOVSWSA-N
M.W :	463.21	Pubchem ID :	5717737
Synonyms :		Chemical Name :	(E)-N-(2,2,2-Trichloro-1-(3-(4-chlorophenyl)thioureido)ethyl)cinnamamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.62
TPSA :	85.25 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 :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.57
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000513 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.12
Solubility :	0.000035 mg/ml ; 0.0000000756 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.68
Solubility :	0.00000961 mg/ml ; 0.0000000207 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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