Methyl 3-chlorocyclobutanecarboxylate

Introduction

CAS No. :	15963-46-9	MDL No. :	MFCD16657507
Formula :	C6H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYLWYAGIWDJBMC-UHFFFAOYSA-N
M.W :	148.59	Pubchem ID :	13815415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.92
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.86 mg/ml ; 0.0394 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	6.2 mg/ml ; 0.0417 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	9.38 mg/ml ; 0.0631 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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