1-(3,5-Bis(trifluoromethyl)phenyl)-3-((1R,2R)-2-(dimethylamino)-1,2-diphenylethyl)thiourea

Introduction

CAS No. :	834917-24-7	MDL No. :	MFCD28144739
Formula :	C25H23F6N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGAOVNMFMGIVJT-FGZHOGPDSA-N
M.W :	511.53	Pubchem ID :	11497149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.24
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.44
TPSA :	59.39 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	8.52
Log Po/w (MLOGP) :	5.56
Log Po/w (SILICOS-IT) :	6.92
Consensus Log Po/w :	6.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.76
Solubility :	0.0000894 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.43
Solubility :	0.000019 mg/ml ; 0.0000000372 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.48
Solubility :	0.000000171 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H413	Packing Group:	N/A
GHS Pictogram:

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