4-Amino-1,3,5-trimethylpyrazole hydrochloride

Introduction

CAS No. :	1185303-62-1	MDL No. :	MFCD06801330
Formula :	C6H12ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XGLDZIPBMAPGNV-UHFFFAOYSA-N
M.W :	161.63	Pubchem ID :	45074871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.79
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.87 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.49 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	10.9 mg/ml ; 0.0676 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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