90267-85-9 7-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid

Introduction

CAS No. :	90267-85-9	MDL No. :	MFCD00941277
Formula :	C11H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DHELHOUTNAEDJP-UHFFFAOYSA-N
M.W :	225.24	Pubchem ID :	10513373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.55
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.39
TPSA :	74.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.62 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.535 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	8.08 mg/ml ; 0.0359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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