2,4-Diamino-6-phenyl-1,3,5-triazine

Introduction

CAS No. :	91-76-9	MDL No. :	MFCD00023187
Formula :	C9H9N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZVHEAJQGPRDLQ-UHFFFAOYSA-N
M.W :	187.20	Pubchem ID :	7064
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.07
TPSA :	90.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.702 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.254 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.155 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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