4,6-Dichloro-1,3,5-triazin-2-amine

Introduction

CAS No. :	933-20-0	MDL No. :	MFCD00078331
Formula :	C3H2Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCLXKFUCPVGZEN-UHFFFAOYSA-N
M.W :	164.98	Pubchem ID :	13615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.25
TPSA :	64.69 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.767 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.5 mg/ml ; 0.00303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.18 mg/ml ; 0.00716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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