N-(7-Cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclop

Introduction

CAS No. :	1228591-30-7	MDL No. :	MFCD26960965
Formula :	C27H18F4N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OJFKUJDRGJSAQB-UHFFFAOYSA-N
M.W :	554.52	Pubchem ID :	46209401
Synonyms :		Chemical Name :	N-(7-Cyano-6-(4-fluoro-3-(2-(3-(trifluoromethyl)phenyl)acetamido)phenoxy)benzo[d]thiazol-2-yl)cyclopropanecarboxamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.42
TPSA :	132.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	5.35
Log Po/w (WLOGP) :	7.78
Log Po/w (MLOGP) :	3.67
Log Po/w (SILICOS-IT) :	6.88
Consensus Log Po/w :	5.49

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.39
Solubility :	0.000227 mg/ml ; 0.00000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.88
Solubility :	0.00000727 mg/ml ; 0.0000000131 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.76
Solubility :	0.0000000968 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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