Heneicosanol

Introduction

CAS No. :	15594-90-8	MDL No. :	MFCD00062834
Formula :	C21H44O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIPPFBHCBUDBRR-UHFFFAOYSA-N
M.W :	312.57	Pubchem ID :	85014
Synonyms :	Heneicosyl alcohol	Chemical Name :	Heneicosanol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	19
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.22
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) :	-1.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.56
Log Po/w (XLOGP3) :	9.82
Log Po/w (WLOGP) :	7.41
Log Po/w (MLOGP) :	5.62
Log Po/w (SILICOS-IT) :	7.86
Consensus Log Po/w :	7.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.0000609 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.17
Solubility :	0.0000000213 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.77
Solubility :	0.0000053 mg/ml ; 0.0000000169 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

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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