2-Chloroethyl tetradecanoate

Introduction

CAS No. :	51479-36-8	MDL No. :	MFCD00060085
Formula :	C16H31ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPNMNLLETRXDEX-UHFFFAOYSA-N
M.W :	290.87	Pubchem ID :	40023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.11
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) :	-3.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	7.02
Log Po/w (WLOGP) :	5.47
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.96
Consensus Log Po/w :	5.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00244 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.39
Solubility :	0.0000119 mg/ml ; 0.0000000409 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.00017 mg/ml ; 0.000000585 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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

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