1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)urea

Introduction

CAS No. :	1430213-30-1	MDL No. :	MFCD24849400
Formula :	C15H9F4N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMCOYUSJXXCHFH-UHFFFAOYSA-N
M.W :	383.32	Pubchem ID :	49852229
Synonyms :	CID-49852229	Chemical Name :	1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.07
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.82
TPSA :	108.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0309 mg/ml ; 0.0000806 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.77
Solubility :	0.00655 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000702 mg/ml ; 0.000000183 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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