293298-33-6 3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanehydrazide hydrochloride

Introduction

CAS No. :	293298-33-6	MDL No. :	MFCD00467760
Formula :	C7H10ClN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWTYLPPEWBCKDA-UHFFFAOYSA-N
M.W :	219.63	Pubchem ID :	44119989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.06
TPSA :	92.5 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-0.73

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 :	31.5 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	10.1 mg/ml ; 0.0459 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	180.0 mg/ml ; 0.82 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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