6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazide hydrochloride

Introduction

CAS No. :	175290-73-0	MDL No. :	MFCD07363434
Formula :	C10H16ClN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYJCOTAARZHJEO-UHFFFAOYSA-N
M.W :	261.71	Pubchem ID :	44119987
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.48
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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	6.49 mg/ml ; 0.0248 mol/l
Class :	Very soluble
Log S (Ali) :	-2.49
Solubility :	0.847 mg/ml ; 0.00324 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	12.9 mg/ml ; 0.0492 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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