But-3-en-1-ol

Introduction

CAS No. :	627-27-0	MDL No. :	MFCD00002959
Formula :	C4H8O	Boiling Point :	-
Linear Structure Formula :	HOC2H4CHCH2	InChI Key :	ZSPTYLOMNJNZNG-UHFFFAOYSA-N
M.W :	72.11	Pubchem ID :	69389
Synonyms :		Chemical Name :	But-3-en-1-ol

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.03
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	19.7 mg/ml ; 0.273 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	16.1 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	27.4 mg/ml ; 0.379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1987
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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