152-53-4 1-(4-Chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

Introduction

CAS No. :	152-53-4	MDL No. :	MFCD00035308
Formula :	C11H15Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOUAPRKJJUXEIE-UHFFFAOYSA-N
M.W :	288.18	Pubchem ID :	9048
Synonyms :	Cycloguanil (hydrochloride);Cycloguanil hydrochloride;NSC 3074;Chloroguanide Triazine	Chemical Name :	1-(4-Chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.34
TPSA :	80.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.316 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.214 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.145 mg/ml ; 0.000505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.34

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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