(E)-N-(2,2,2-Trichloro-1-(3-(quinolin-8-yl)thioureido)ethyl)cinnamamide

Introduction

CAS No. :	405060-95-9	MDL No. :	MFCD00548612
Formula :	C21H17Cl3N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCOIAYJMPKXARU-VAWYXSNFSA-N
M.W :	479.81	Pubchem ID :	5717801
Synonyms :		Chemical Name :	(E)-N-(2,2,2-Trichloro-1-(3-(quinolin-8-yl)thioureido)ethyl)cinnamamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.1
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.91
TPSA :	98.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	4.75
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.9
Solubility :	0.000607 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.02
Solubility :	0.000046 mg/ml ; 0.0000000958 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000213 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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

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