5-Hexen-1-ol

Introduction

CAS No. :	821-41-0	MDL No. :	MFCD00002981
Formula :	C6H12O	Boiling Point :	-
Linear Structure Formula :	CH2CHCH2CH2CH2CH2OH	InChI Key :	UIZVMOZAXAMASY-UHFFFAOYSA-N
M.W :	100.16	Pubchem ID :	69963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.64
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	8.85 mg/ml ; 0.0884 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	4.11 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.12 mg/ml ; 0.0512 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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