3-(Chloromethyl)-2,5,6-trimethylpyrazolo[1,2-a]pyrazole-1,7-dione

Introduction

CAS No. :	76421-73-3	MDL No. :	MFCD00077379
Formula :	C10H11ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUIPVTCEECPFIB-UHFFFAOYSA-N
M.W :	226.66	Pubchem ID :	114886
Synonyms :		Chemical Name :	3-(Chloromethyl)-2,5,6-trimethylpyrazolo[1,2-a]pyrazole-1,7-dione

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.23
TPSA :	42.96 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.02 mg/ml ; 0.00448 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	4.22 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.327 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-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