2-Chloroethyl dodecanoate

Introduction

CAS No. :	64919-15-9	MDL No. :	MFCD00059475
Formula :	C14H27ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PPRUSMUBWUQYRY-UHFFFAOYSA-N
M.W :	262.82	Pubchem ID :	47496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	13
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.49
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.05
Log Po/w (XLOGP3) :	5.93
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	4.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0118 mg/ml ; 0.0000449 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000145 mg/ml ; 0.000000553 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.000972 mg/ml ; 0.0000037 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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