Tetradecane

Introduction

CAS No. :	629-59-4	MDL No. :	MFCD00008986
Formula :	C14H30	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)12CH3	InChI Key :	BGHCVCJVXZWKCC-UHFFFAOYSA-N
M.W :	198.39	Pubchem ID :	12389
Synonyms :	n-Tetradecane

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.41
TPSA :	0.0 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) :	-2.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.23
Log Po/w (XLOGP3) :	7.2
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	5.93
Log Po/w (SILICOS-IT) :	5.33
Consensus Log Po/w :	5.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.00262 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.02
Solubility :	0.0000188 mg/ml ; 0.0000000949 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000605 mg/ml ; 0.00000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P285-P301+P310-P342+P311	UN#:	2810
Hazard Statements:	H304-H315-H319-H334-H335	Packing Group:	Ⅲ
GHS Pictogram:

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