590374-61-1 1-Acetyl-2-amino-4,5-dihydro-4-oxo-1H-pyrrole-3-carbonitrile

Introduction

CAS No. :	590374-61-1	MDL No. :	MFCD18810267
Formula :	C7H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGMZVERPNMZANJ-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	135742065
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.84
TPSA :	87.19 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-1.27
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	58.4 mg/ml ; 0.354 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	25.5 mg/ml ; 0.154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	95.3 mg/ml ; 0.577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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