Methyl 2-((5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)acetate

Introduction

CAS No. :	878671-99-9	MDL No. :	MFCD22580361
Formula :	C18H16BrN3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVYPPWNJXUSRPH-UHFFFAOYSA-N
M.W :	418.31	Pubchem ID :	57811446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.65
TPSA :	82.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.66
Solubility :	0.000922 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000129 mg/ml ; 0.000000309 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000277 mg/ml ; 0.000000662 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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