3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thi

Introduction

CAS No. :	725247-18-7	MDL No. :	MFCD08277031
Formula :	C23H13F9N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQFNFOOGGLSBBT-AWNIVKPZSA-N
M.W :	596.43	Pubchem ID :	6918788
Synonyms :	Compound 12	Chemical Name :	3-(4-((2,4-Bis(trifluoromethyl)benzyl)oxy)-3-methoxyphenyl)-2-cyano-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	11
Num. H-bond acceptors :	15.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.87
TPSA :	125.37 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	6.56
Log Po/w (WLOGP) :	9.73
Log Po/w (MLOGP) :	3.42
Log Po/w (SILICOS-IT) :	7.4
Consensus Log Po/w :	6.04

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.26
Solubility :	0.0000328 mg/ml ; 0.0000000551 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.99
Solubility :	0.000000609 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.77
Solubility :	0.00000102 mg/ml ; 0.0000000017 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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