(1R,3S)-rel-3-(Methoxycarbonyl)cyclopentanecarboxylic acid

Introduction

CAS No. :	96382-85-3	MDL No. :	MFCD01311176
Formula :	C8H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVUHGTQDOMGZOT-RITPCOANSA-N
M.W :	172.18	Pubchem ID :	24722290
Synonyms :

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 :	41.51
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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	17.2 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	7.44 mg/ml ; 0.0432 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.25
Solubility :	96.2 mg/ml ; 0.558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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