1-Pentyn-3-ol

Introduction

CAS No. :	4187-86-4	MDL No. :	MFCD00004572
Formula :	C5H8O	Boiling Point :	No data available
Linear Structure Formula :	HCCCH(OH)CH2CH3	InChI Key :	LBSKEFWQPNVWTP-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	92981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.47
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	18.4 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	22.2 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	64.1 mg/ml ; 0.762 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	1986
Hazard Statements:	H225-H301-H311-H331-H373	Packing Group:	Ⅲ
GHS Pictogram:

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