Methyl 3-cyclopentenecarboxylate

Introduction

CAS No. :	58101-60-3	MDL No. :	MFCD04038661
Formula :	C7H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CEOILRYKIJRPBZ-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	1514118
Synonyms :		Chemical Name :	Methyl 3-cyclopentenecarboxylate

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.46
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	6.75 mg/ml ; 0.0535 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	5.14 mg/ml ; 0.0407 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	31.4 mg/ml ; 0.249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2924
Hazard Statements:	H225-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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