(Z)-3-Methylpent-3-en-1-yn-5-ol

Introduction

CAS No. :	6153-05-5	MDL No. :	MFCD00063203
Formula :	C6H8O	Boiling Point :	No data available
Linear Structure Formula :	HOCH2CHC(CH3)CCH	InChI Key :	ZSJHASYJQIRSLE-XQRVVYSFSA-N
M.W :	96.13	Pubchem ID :	6435822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.81
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.64
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	10.8 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	11.3 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	62.9 mg/ml ; 0.655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	3,6.1
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P280-P301+P310+P330-P303+P361+P353-P304+P340+P311-P305+P351+P338-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1986
Hazard Statements:	H225-H301+H311+H331-H319	Packing Group:	Ⅲ
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