2-Chloroethyl stearate

Introduction

CAS No. :	1119-75-1	MDL No. :	MFCD06252457
Formula :	C20H39ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLBIYHGOHHPBCC-UHFFFAOYSA-N
M.W :	346.98	Pubchem ID :	70707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	19
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.33
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.26
Log Po/w (XLOGP3) :	9.18
Log Po/w (WLOGP) :	7.03
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	7.71
Consensus Log Po/w :	6.91

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.52
Solubility :	0.000105 mg/ml ; 0.000000302 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.63
Solubility :	0.0000000814 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000524 mg/ml ; 0.0000000151 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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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