1125828-26-3|1-(2-Bromo-5-chlorophenyl)-3-methyl-1H-pyrazole

Introduction

CAS No. :	1125828-26-3	MDL No. :	MFCD14706004
Formula :	C10H8BrClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QYIGOGBGVKONDY-UHFFFAOYSA-N
M.W :	271.54	Pubchem ID :	25212417
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.24
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0132 mg/ml ; 0.0000486 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.67
Solubility :	0.0579 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00449 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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