1-Docosanol

Introduction

CAS No. :	661-19-8	MDL No. :	MFCD00002939
Formula :	C22H46O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOPFSRXAKWQILS-UHFFFAOYSA-N
M.W :	326.60	Pubchem ID :	12620
Synonyms :	Behenyl alcohol;n-Docosanol;Nacol-22-97;Abreva;NAA-422;NSC 8407;Docosyl Alcohol;Docosanol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.03
TPSA :	20.23 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) :	-0.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.73
Log Po/w (XLOGP3) :	10.36
Log Po/w (WLOGP) :	7.8
Log Po/w (MLOGP) :	5.84
Log Po/w (SILICOS-IT) :	8.3
Consensus Log Po/w :	7.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.07
Solubility :	0.0000277 mg/ml ; 0.0000000848 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.73
Solubility :	0.0000000061 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.17
Solubility :	0.00000222 mg/ml ; 0.0000000068 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine