3-Butyn-1-ol

Introduction

CAS No. :	927-74-2	MDL No. :	MFCD00002955
Formula :	C4H6O	Boiling Point :	-
Linear Structure Formula :	HC2CH2CH2OH	InChI Key :	OTJZCIYGRUNXTP-UHFFFAOYSA-N
M.W :	70.09	Pubchem ID :	13566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	20.67
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	36.4 mg/ml ; 0.52 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	55.6 mg/ml ; 0.793 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.05
Solubility :	62.0 mg/ml ; 0.885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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