N2,N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine dimethanesu

Introduction

CAS No. :	29608-49-9	MDL No. :	MFCD01679060
Formula :	C28H37F2N7O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRDBGMJEPGXQHJ-UHFFFAOYSA-N
M.W :	669.76	Pubchem ID :	6918543
Synonyms :	Almitrine dimesylate;Almitrine bismethanesulfonate;Almitrine dimethanesulfonate;Almitrine mesylate	Chemical Name :	N2,N4-Diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine dimethanesulfonate

Physicochemical Properties

Num. heavy atoms :	45
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	10
Num. H-bond acceptors :	12.0
Num. H-bond donors :	4.0
Molar Refractivity :	176.78
TPSA :	194.71 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.33
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	3.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0179 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00426 mg/ml ; 0.00000636 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000296 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.68

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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