N-(3-(2-(tert-Butyl)-5-(2-chloropyrimidin-4-yl)thiazol-4-yl)-2-fluorophenyl)-2,6-difluorobenzenesulf

Introduction

CAS No. :	1195768-23-0	MDL No. :	MFCD18447700
Formula :	C23H18ClF3N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOJHPWJJWDACRN-UHFFFAOYSA-N
M.W :	538.99	Pubchem ID :	57989782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.17
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.84
TPSA :	121.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	6.09
Log Po/w (WLOGP) :	8.59
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	6.87
Consensus Log Po/w :	5.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.11
Solubility :	0.000042 mg/ml ; 0.0000000779 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.42
Solubility :	0.00000204 mg/ml ; 0.0000000038 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.52
Solubility :	0.0000000164 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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