5-Hexyn-1-ol

Introduction

CAS No. :	928-90-5	MDL No. :	MFCD00002980
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	HO(CH2)4CCH	InChI Key :	GOQJMMHTSOQIEI-UHFFFAOYSA-N
M.W :	98.14	Pubchem ID :	70234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.28
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	16.5 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	14.3 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	11.7 mg/ml ; 0.119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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