4-Bromo-1-methyl-1H-pyrazol-3-amine

Introduction

CAS No. :	146941-72-2	MDL No. :	MFCD00663065
Formula :	C4H6BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WYPUMGAZSVZUGJ-UHFFFAOYSA-N
M.W :	176.02	Pubchem ID :	2735283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.59
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.06 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	14.9 mg/ml ; 0.0844 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	9.09 mg/ml ; 0.0516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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