3-(Hexadecyloxy)propan-1-ol

Introduction

CAS No. :	23377-40-4	MDL No. :	MFCD00171483
Formula :	C19H40O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDCSFYSJEYSCBP-UHFFFAOYSA-N
M.W :	300.52	Pubchem ID :	165753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	18
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.69
TPSA :	29.46 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) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.97
Log Po/w (XLOGP3) :	7.5
Log Po/w (WLOGP) :	5.87
Log Po/w (MLOGP) :	4.24
Log Po/w (SILICOS-IT) :	6.56
Consensus Log Po/w :	5.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00173 mg/ml ; 0.00000575 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.95
Solubility :	0.00000335 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000589 mg/ml ; 0.000000196 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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

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