4-(2-(3-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-(thiazol-4-yl)benzenesulfonamide

Introduction

CAS No. :	1235403-62-9	MDL No. :	MFCD28900736
Formula :	C18H12Cl2FN5O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYSCOUXLBXGGIM-UHFFFAOYSA-N
M.W :	500.35	Pubchem ID :	46840946
Synonyms :		Chemical Name :	4-(2-(3-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-(thiazol-4-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.71
TPSA :	159.61 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	6.47
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.76
Solubility :	0.000867 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.33
Solubility :	0.0000232 mg/ml ; 0.0000000463 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000211 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.52

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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