3-(Benzo[d][1,3]dioxol-5-yl)-5-(3-bromophenyl)-1H-pyrazole

Introduction

CAS No. :	882697-00-9	MDL No. :	MFCD30146410
Formula :	C16H11BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCQIIBJSUWYYFU-UHFFFAOYSA-N
M.W :	343.17	Pubchem ID :	44608289
Synonyms :	Anle138b	Chemical Name :	ANle138b

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.22
TPSA :	47.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00359 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.73
Solubility :	0.00634 mg/ml ; 0.0000185 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000497 mg/ml ; 0.000000145 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	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