Hexadecane

Introduction

CAS No. :	544-76-3	MDL No. :	MFCD00008998
Formula :	C16H34	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCAYPVUWAIABOU-UHFFFAOYSA-N
M.W :	226.44	Pubchem ID :	11006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.03
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) :	-1.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	8.28
Log Po/w (WLOGP) :	6.49
Log Po/w (MLOGP) :	6.44
Log Po/w (SILICOS-IT) :	6.21
Consensus Log Po/w :	6.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.000566 mg/ml ; 0.0000025 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.14
Solubility :	0.00000163 mg/ml ; 0.0000000072 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000106 mg/ml ; 0.000000469 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P264-P280-P391-P331-P301+P310	UN#:	3082
Hazard Statements:	H315-H319-H304-H410	Packing Group:	Ⅲ
GHS Pictogram:

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