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

Introduction

CAS No. :	84057-84-1	MDL No. :	MFCD00865333
Formula :	C9H7Cl2N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYZRQGJRPPTADH-UHFFFAOYSA-N
M.W :	256.09	Pubchem ID :	3878
Synonyms :	LTG;BW430C;Lamotrigine, Lamictal, BW-430C, Crisomet, Lamictin, Lamitor	Chemical Name :	6-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5-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 :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.395 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.301 mg/ml ; 0.00118 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 :	2.72

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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