(1S,4R)-4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

Introduction

CAS No. :	13429-83-9	MDL No. :	MFCD00044948
Formula :	C10H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	198.22	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.53
TPSA :	63.6 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.78 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.02 mg/ml ; 0.00516 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	4.18 mg/ml ; 0.0211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P312-P302+P352-P304+P340-P305+P351+P338-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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