96219-87-3|(3-Amino-1H-pyrazol-4-yl)(thiophen-2-yl)methanone

Introduction

CAS No. :	96219-87-3	MDL No. :	MFCD20260223
Formula :	C8H7N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKSHGSCMEXOBRE-UHFFFAOYSA-N
M.W :	193.23	Pubchem ID :	11550150
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.74
TPSA :	100.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.29

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.6
Solubility :	0.489 mg/ml ; 0.00253 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0613 mg/ml ; 0.000317 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.469 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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