Oct-1-en-3-ol

Introduction

CAS No. :	3391-86-4	MDL No. :	MFCD00004589
Formula :	C8H16O	Boiling Point :	-
Linear Structure Formula :	CH2CHCH(C5H11)OH	InChI Key :	VSMOENVRRABVKN-UHFFFAOYSA-N
M.W :	128.21	Pubchem ID :	18827
Synonyms :	1-Octen-3-ol;NSC 87563;Octenol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.26
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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	1.57 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (Ali) :	-2.62
Solubility :	0.306 mg/ml ; 0.00239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.2 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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