(R)-But-3-yn-2-ol

Introduction

CAS No. :	42969-65-3	MDL No. :	MFCD00211237
Formula :	C4H6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKPOMITUDGXOSB-SCSAIBSYSA-N
M.W :	70.09	Pubchem ID :	638102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.31
Solubility :	34.1 mg/ml ; 0.487 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	64.2 mg/ml ; 0.916 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.32
Solubility :	147.0 mg/ml ; 2.09 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	6.1,3
Precautionary Statements:	P201-P202-P210-P233-P240-P241-P242-P243-P260-P264-P270-P271-P272-P280-P284-P301+P310+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P308+P313-P333+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2929
Hazard Statements:	H226-H300+H330-H315-H317-H318-H335-H351	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine