1,3-Bis[3,5-bis(trifluoromethyl)phenyl]thiourea

Introduction

CAS No. :	1060-92-0	MDL No. :	MFCD00829878
Formula :	C17H8F12N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWXWQJYJWJNJNW-UHFFFAOYSA-N
M.W :	500.31	Pubchem ID :	2803772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.37
TPSA :	56.15 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	6.62
Log Po/w (WLOGP) :	11.8
Log Po/w (MLOGP) :	5.91
Log Po/w (SILICOS-IT) :	7.67
Consensus Log Po/w :	7.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.86
Solubility :	0.0000687 mg/ml ; 0.000000137 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.6
Solubility :	0.0000126 mg/ml ; 0.0000000251 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.54
Solubility :	0.00000145 mg/ml ; 0.0000000029 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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