1H-Indene-3-carboxylic acid

Introduction

CAS No. :	14209-41-7	MDL No. :	MFCD00086207
Formula :	C10H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NZSCUDBGUBVDLO-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	84261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.96
TPSA :	37.3 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) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.68 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.686 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.732 mg/ml ; 0.00457 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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