3-(Chloromethyl)-1,1-difluorocyclobutane

Introduction

CAS No. :	1290625-58-9	MDL No. :	MFCD19442317
Formula :	C5H7ClF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NLYOMNGIMDUMHK-UHFFFAOYSA-N
M.W :	140.56	Pubchem ID :	92135511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.97
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.25 mg/ml ; 0.00891 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	1.92 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.706 mg/ml ; 0.00502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H315-H319-H335-H225	Packing Group:	Ⅱ
GHS Pictogram:

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