(R)-2-(3-(3,5-Bis(trifluoromethyl)phenyl)thioureido)-N-(2,4-difluorophenyl)-2-phenylacetamide

Introduction

CAS No. :	2101517-69-3	MDL No. :	MFCD31693829
Formula :	C23H15F8N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDBWQANRZRCMMD-LJQANCHMSA-N
M.W :	533.44	Pubchem ID :	146014432
Synonyms :		Chemical Name :	(R)-2-(3-(3,5-Bis(trifluoromethyl)phenyl)thioureido)-N-(2,4-difluorophenyl)-2-phenylacetamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.39
TPSA :	85.25 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	9.11
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	7.15
Consensus Log Po/w :	6.27

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.69
Solubility :	0.000108 mg/ml ; 0.000000202 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.66
Solubility :	0.0000116 mg/ml ; 0.0000000218 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.85
Solubility :	0.0000000753 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.63

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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