3-Bromo-1H-indazole-4-carbonitrile

Introduction

CAS No. :	1000341-36-5	MDL No. :	MFCD09263234
Formula :	C8H4BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMBYTIGGQXFBKG-UHFFFAOYSA-N
M.W :	222.04	Pubchem ID :	24729348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.51
TPSA :	52.47 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.134 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.203 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0309 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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