(E)-3,7-Dimethylocta-2,6-dien-1-ol

Introduction

CAS No. :	106-24-1	MDL No. :	MFCD00002917
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLZPCOQZEFWAFX-JXMROGBWSA-N
M.W :	154.25	Pubchem ID :	637566
Synonyms :	β-Geraniol;NSC 9279;(E)-Geraniol	Chemical Name :	(E)-3,7-Dimethylocta-2,6-dien-1-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.4
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.259 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.033 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.2 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P272-P273-P280-P302+P352-P305+P351+P338+P310-P312-P333+P313-P501	UN#:	N/A
Hazard Statements:	H303-H315-H317-H318-H402	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