3-(Cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

Introduction

CAS No. :	1254977-87-1	MDL No. :	MFCD22199231
Formula :	C22H23F3N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQAVZGJJQFJSMW-UHFFFAOYSA-N
M.W :	400.44	Pubchem ID :	49765871
Synonyms :		Chemical Name :	3-(Cyclopropylmethyl)-7-(4-phenylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.2
TPSA :	33.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	4.36
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000358 mg/ml ; 0.000000895 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.3
Solubility :	0.000199 mg/ml ; 0.000000498 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.000117 mg/ml ; 0.000000291 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine