17202-64-1 Spiro[2.2]pentane-1-carboxylic acid

Introduction

CAS No. :	17202-64-1	MDL No. :	MFCD04038995
Formula :	C6H8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WAHIIXTYAWFIFE-UHFFFAOYSA-N
M.W :	112.13	Pubchem ID :	4379475
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.24
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.85
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.85

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	10.9 mg/ml ; 0.0975 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	6.65 mg/ml ; 0.0593 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	52.1 mg/ml ; 0.465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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