3,5-Dibromo-1-methyl-4-nitro-1H-pyrazole

Introduction

CAS No. :	155600-99-0	MDL No. :	MFCD09972218
Formula :	C4H3Br2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGMQVDHYFOWDLI-UHFFFAOYSA-N
M.W :	284.89	Pubchem ID :	22918638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.71
TPSA :	63.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.177 mg/ml ; 0.000622 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.239 mg/ml ; 0.000837 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	3.78 mg/ml ; 0.0133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.11

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

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