(S)-5-(Benzyloxy)-2-(1,3-dioxoisoindolin-2-yl)-5-oxopentanoic acid

Introduction

CAS No. :	88784-33-2	MDL No. :	MFCD13152207
Formula :	C20H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQUZTINHMZQECR-INIZCTEOSA-N
M.W :	367.35	Pubchem ID :	11100670
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.3
TPSA :	100.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.182 mg/ml ; 0.000496 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0408 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.00515 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.92

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

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