Pentyl cyclopentanecarboxylate

Introduction

CAS No. :	959026-72-3	MDL No. :	MFCD32197084
Formula :	C11H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVHKZXDPFJEQTE-UHFFFAOYSA-N
M.W :	184.28	Pubchem ID :	575366
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.16
TPSA :	26.3 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) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.32 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0382 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.341 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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