1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid

Introduction

CAS No. :	50264-69-2	MDL No. :	MFCD00866285
Formula :	C15H10Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDRYRZXSPDWGEB-UHFFFAOYSA-N
M.W :	321.16	Pubchem ID :	39562
Synonyms :	AF-1890;Diclondazolic Acid;Doridamina;DICA	Chemical Name :	1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.46
TPSA :	55.12 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00445 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.15
Solubility :	0.00227 mg/ml ; 0.00000708 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000822 mg/ml ; 0.00000256 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine