4-Pentyn-1-ol

Introduction

CAS No. :	5390-04-5	MDL No. :	MFCD00002974
Formula :	C5H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRWVOXFUXPYTRK-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	79346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	24.7 mg/ml ; 0.294 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	28.2 mg/ml ; 0.336 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	27.1 mg/ml ; 0.322 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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