Ethyl 1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Introduction

CAS No. :	361990-21-8	MDL No. :	MFCD02648454
Formula :	C12H12BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XINJEGKIOUNNCJ-UHFFFAOYSA-N
M.W :	310.15	Pubchem ID :	593897
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.11
TPSA :	57.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0454 mg/ml ; 0.000146 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0437 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.017 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

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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