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

Introduction

CAS No. :	297171-80-3	MDL No. :	MFCD19440843
Formula :	C8H15ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUPNLPWZBNAOSL-UHFFFAOYSA-N
M.W :	202.68	Pubchem ID :	53416370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	57.05
TPSA :	42.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	5.73 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	29.8 mg/ml ; 0.147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.8 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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