4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol

Introduction

CAS No. :	139180-30-6	MDL No. :	MFCD00908394
Formula :	C16H15N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWTBZOIUWZOPFT-UHFFFAOYSA-N
M.W :	337.34	Pubchem ID :	176407
Synonyms :		Chemical Name :	4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.31
TPSA :	127.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0888 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.0104 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.0026 mg/ml ; 0.00000771 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

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

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