59139-93-4 2-(1-Oxoisoquinolin-2(1H)-yl)acetic acid

Introduction

CAS No. :	59139-93-4	MDL No. :	MFCD14551171
Formula :	C11H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SMAQTXRPPCAWTK-UHFFFAOYSA-N
M.W :	203.19	Pubchem ID :	641185
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.05
TPSA :	59.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.11
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.4 mg/ml ; 0.00691 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.29 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.552 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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