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

Introduction

CAS No. :	106-25-2	MDL No. :	MFCD00063204
Formula :	C10H18O	Boiling Point :	-
Linear Structure Formula :	HOCH2CHC(CH3)CH2CH2CHC(CH3)2	InChI Key :	-
M.W :	154.25	Pubchem ID :	-
Synonyms :	(Z)-Geraniol;Neryl alcohol;β-Nerol;Cis-Geraniol	Chemical Name :	(Z)-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) :	2.75
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 :	2.78

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:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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