3-Oxoindan-4-carboxylic acid

Introduction

CAS No. :	71005-12-4	MDL No. :	MFCD09758978
Formula :	C10H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHXDJUCKRPYDTG-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	12676392
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.45
TPSA :	54.37 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.94 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.08 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.574 mg/ml ; 0.00326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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