3-Bromo-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

Introduction

CAS No. :	944902-17-4	MDL No. :	MFCD10697159
Formula :	C5HBrCl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTVZOIZUAZZTOX-UHFFFAOYSA-N
M.W :	267.90	Pubchem ID :	56763820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.4
TPSA :	54.46 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0259 mg/ml ; 0.0000965 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.92
Solubility :	0.0321 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.015 mg/ml ; 0.000056 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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