4-Amino-6-methyl-1,3,5-triazin-2-ol

Introduction

CAS No. :	16352-06-0	MDL No. :	MFCD00052767
Formula :	C4H6N4O	Boiling Point :	-
Linear Structure Formula :	C3N3OH2NHCH3	InChI Key :	UUTHDVPZNWJUFV-UHFFFAOYSA-N
M.W :	126.12	Pubchem ID :	135399234
Synonyms :		Chemical Name :	4-Amino-6-methyl-1,3,5-triazin-2-ol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.22
TPSA :	84.92 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.67 mg/ml ; 0.0767 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.84 mg/ml ; 0.0463 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	25.6 mg/ml ; 0.203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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