Tetradecyl benzoate

Introduction

CAS No. :	70682-72-3	MDL No. :	MFCD28971869
Formula :	C21H34O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQOBYINWABKLFC-UHFFFAOYSA-N
M.W :	318.49	Pubchem ID :	64671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.21
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) :	-1.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	8.95
Log Po/w (WLOGP) :	6.54
Log Po/w (MLOGP) :	5.33
Log Po/w (SILICOS-IT) :	6.78
Consensus Log Po/w :	6.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.0000703 mg/ml ; 0.000000221 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.39
Solubility :	0.000000129 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.71
Solubility :	0.00000614 mg/ml ; 0.0000000193 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.73

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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