3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Introduction

CAS No. :	83249-10-9	MDL No. :	MFCD20638314
Formula :	C8H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJZHYIMESNWEQA-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	15579850
Synonyms :		Chemical Name :	3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.88
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	40.7 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	29.4 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	35.3 mg/ml ; 0.207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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