1-(3-Fluorobenzyl)-5-nitro-1H-indazole

Introduction

CAS No. :	529508-58-5	MDL No. :	MFCD09909402
Formula :	C14H10FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMBVHKPWDJQLNO-UHFFFAOYSA-N
M.W :	271.25	Pubchem ID :	21966490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.26
TPSA :	63.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0405 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0218 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00584 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.17

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