6-Chloro-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	3397-62-4	MDL No. :	MFCD00006054
Formula :	C3H4ClN5	Boiling Point :	-
Linear Structure Formula :	C3N3Cl(NH2)2	InChI Key :	FVFVNNKYKYZTJU-UHFFFAOYSA-N
M.W :	145.55	Pubchem ID :	18831
Synonyms :		Chemical Name :	6-Chloro-1,3,5-triazine-2,4-diamine

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 :	2.0
Molar Refractivity :	33.65
TPSA :	90.71 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	9.23 mg/ml ; 0.0634 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.88 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	10.2 mg/ml ; 0.0698 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319-H351-H361	Packing Group:	N/A
GHS Pictogram:

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