3-(Bromomethyl)-1-methyl-1H-indazole

Introduction

CAS No. :	174180-57-5	MDL No. :	MFCD22412488
Formula :	C9H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCHJAMWXOFEHBQ-UHFFFAOYSA-N
M.W :	225.09	Pubchem ID :	10775548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.83
TPSA :	17.82 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.185 mg/ml ; 0.000822 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.53 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0412 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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