N-(4-(4-((5-(2-Methoxyethoxy)pyrazin-2-yl)thio)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide 4-me

Introduction

CAS No. :	2250404-95-4	MDL No. :	MFCD32689635
Formula :	C31H31N5O6S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUJWEAVKLYQREM-UHFFFAOYSA-N
M.W :	665.80	Pubchem ID :	71586372
Synonyms :	TAI-95 tosylate	Chemical Name :	N-(4-(4-((5-(2-Methoxyethoxy)pyrazin-2-yl)thio)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.19
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	174.1
TPSA :	215.41 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.07
Log Po/w (XLOGP3) :	4.9
Log Po/w (WLOGP) :	7.17
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	4.77

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.000104 mg/ml ; 0.000000156 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.16
Solubility :	0.000000461 mg/ml ; 0.0000000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.12
Solubility :	0.000000505 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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