1076198-38-3 tert-Butyl 2-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoyl)hydrazinecarboxylate

Introduction

CAS No. :	1076198-38-3	MDL No. :	MFCD09840851
Formula :	C12H17N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQBQFETUSNMAAI-UHFFFAOYSA-N
M.W :	283.28	Pubchem ID :	29982820
Synonyms :		Chemical Name :	tert-Butyl 2-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoyl)hydrazinecarboxylate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.94
TPSA :	104.81 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	41.4 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	12.1 mg/ml ; 0.0428 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	11.5 mg/ml ; 0.0405 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

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