2,3-Dihydrobenzofuran-7-carboxylic acid

Introduction

CAS No. :	35700-40-4	MDL No. :	MFCD00671526
Formula :	C9H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHXBMSNEECJPSX-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	2795014
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.75
TPSA :	46.53 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.38 mg/ml ; 0.00841 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	1.52 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.45 mg/ml ; 0.00885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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