6-(2-Chloro-6-methylpyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

Introduction

CAS No. :	1321514-06-0	MDL No. :	MFCD31618022
Formula :	C15H11ClFN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCWQLHHDGDXIJN-UHFFFAOYSA-N
M.W :	315.73	Pubchem ID :	86676119
Synonyms :	AZD4635;HTL1071	Chemical Name :	6-(2-Chloro-6-methylpyridin-4-yl)-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.83
TPSA :	77.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0413 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.046 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.0000449 mg/ml ; 0.000000142 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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