4-Bromo-1-methyl-1H-pyrazole

Introduction

CAS No. :	15803-02-8	MDL No. :	MFCD02179565
Formula :	C4H5BrN2	Boiling Point :	No data available
Linear Structure Formula :	C3H2N2(CH3)Br	InChI Key :	IXJSDKIJPVSPKF-UHFFFAOYSA-N
M.W :	161.00	Pubchem ID :	167433
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.19
TPSA :	17.82 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.82 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	21.2 mg/ml ; 0.132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.71 mg/ml ; 0.023 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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