6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine

Introduction

CAS No. :	57381-26-7	MDL No. :	MFCD00866871
Formula :	C9H7Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATCGGEJZONJOCL-UHFFFAOYSA-N
M.W :	256.09	Pubchem ID :	3752
Synonyms :	Dicloguamine	Chemical Name :	6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	16
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 :	64.09
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.178 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0809 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0124 mg/ml ; 0.0000483 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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