2-Chloroethyl palmitate

Introduction

CAS No. :	929-16-8	MDL No. :	MFCD06252240
Formula :	C18H35ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPFFARIYTPCNJA-UHFFFAOYSA-N
M.W :	318.92	Pubchem ID :	13579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	17
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.72
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
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) :	-2.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.55
Log Po/w (XLOGP3) :	8.1
Log Po/w (WLOGP) :	6.25
Log Po/w (MLOGP) :	4.91
Log Po/w (SILICOS-IT) :	6.83
Consensus Log Po/w :	6.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.8
Solubility :	0.000507 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.51
Solubility :	0.000000988 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000298 mg/ml ; 0.0000000935 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.24

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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