4-(4-Methyl-4H-1,2,4-triazol-3-yl)piperidine

Introduction

CAS No. :	297172-18-0	MDL No. :	MFCD09055373
Formula :	C8H14N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBGLYAJNIDZGGO-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	25658249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.08
TPSA :	42.74 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	23.9 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (Ali) :	0.0
Solubility :	165.0 mg/ml ; 0.994 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.93 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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