N-(4-((6-(4-(Trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)benzo[d]thiazol-2-yl)acetamide

Introduction

CAS No. :	659730-32-2	MDL No. :	MFCD14584859
Formula :	C20H13F3N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUTIXVXZQIQWGY-UHFFFAOYSA-N
M.W :	430.40	Pubchem ID :	16007367
Synonyms :		Chemical Name :	N-(4-((6-(4-(Trifluoromethyl)phenyl)pyrimidin-4-yl)oxy)benzo[d]thiazol-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.48
TPSA :	105.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00131 mg/ml ; 0.00000305 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000132 mg/ml ; 0.000000306 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000292 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.28

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

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