3,7-Dimethylocta-1,6-dien-3-ol

Introduction

CAS No. :	78-70-6	MDL No. :	MFCD00008906
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	(CH3)2CCHCH2CH2C(CH3)(OH)CHCH2	InChI Key :	CDOSHBSSFJOMGT-UHFFFAOYSA-N
M.W :	154.25	Pubchem ID :	6549
Synonyms :	dl-Linalool;Phantol;AI3-00942;NSC 3789;(±)-Linalool	Chemical Name :	3,7-Dimethylocta-1,6-dien-3-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 :	50.44
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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.609 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.135 mg/ml ; 0.000875 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 :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P261-P264-P272-P273-P280-P302+P352-P305+P351+P338-P312-P333+P313-P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H303-H315-H317-H319-H402	Packing Group:	N/A
GHS Pictogram:

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