3,7-Dimethyloct-6-en-1-ol

Introduction

CAS No. :	106-22-9	MDL No. :	MFCD00002935
Formula :	C10H20O	Boiling Point :	-
Linear Structure Formula :	(CH3)2CCH(CH2)2CHCH3(CH2)2OH	InChI Key :	QMVPMAAFGQKVCJ-UHFFFAOYSA-N
M.W :	156.27	Pubchem ID :	8842
Synonyms :	(±)-β-Citronellol;Dihydrogeraniol;(±)-Citronellol	Chemical Name :	3,7-Dimethyloct-6-en-1-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.87
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) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.179 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0145 mg/ml ; 0.0000926 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.964 mg/ml ; 0.00617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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