2-(4-((Bis((1-(tert-butyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic a

Introduction

CAS No. :	1334179-85-9	MDL No. :	MFCD29918287
Formula :	C19H30N10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MGQYHUDOWOGSQI-UHFFFAOYSA-N
M.W :	430.51	Pubchem ID :	56655929
Synonyms :		Chemical Name :	2-(4-((Bis((1-(tert-butyl)-1H-1,2,3-triazol-4-yl)methyl)amino)methyl)-1H-1,2,3-triazol-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.63
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.6
TPSA :	132.67 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) :	-10.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	-2.65
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	0.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.54
Solubility :	125.0 mg/ml ; 0.29 mol/l
Class :	Very soluble
Log S (Ali) :	0.41
Solubility :	1110.0 mg/ml ; 2.59 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.433 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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