Ethyl 6,8-dichlorooctanoate

Introduction

CAS No. :	1070-64-0	MDL No. :	MFCD01711127
Formula :	C10H18Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFYDWSNYTVVKBR-UHFFFAOYSA-N
M.W :	241.15	Pubchem ID :	14053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.06
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.495 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.118 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0202 mg/ml ; 0.0000838 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P302+P352+P312-P305+P351+P338+P310-P312-P362+P364-P391-P501	UN#:	3082
Hazard Statements:	H303-H312-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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