4-(4H-1,2,4-Triazol-4-yl)piperidine

Introduction

CAS No. :	690261-92-8	MDL No. :	MFCD10698546
Formula :	C7H12N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQHDZWPNEOFLCW-UHFFFAOYSA-N
M.W :	152.20	Pubchem ID :	45088326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.71
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.11
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
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) :	1.2
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	29.8 mg/ml ; 0.196 mol/l
Class :	Very soluble
Log S (Ali) :	0.12
Solubility :	202.0 mg/ml ; 1.32 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	8.98 mg/ml ; 0.059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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