(S)-5-Fluoro-2-((1-(4-fluorophenyl)ethyl)amino)-6-((5-methyl-1H-pyrazol-3-yl)amino)nicotinonitrile

Introduction

CAS No. :	905586-69-8	MDL No. :	MFCD16621127
Formula :	C18H16F2N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUNXHXDJOIXABJ-NSHDSACASA-N
M.W :	354.36	Pubchem ID :	25099184
Synonyms :		Chemical Name :	(S)-5-Fluoro-2-((1-(4-fluorophenyl)ethyl)amino)-6-((5-methyl-1H-pyrazol-3-yl)amino)nicotinonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.12
TPSA :	89.42 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00364 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.000326 mg/ml ; 0.00000092 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.43
Solubility :	0.0000133 mg/ml ; 0.0000000375 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

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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