1,1-Bis(4-methoxyphenyl)prop-2-yn-1-ol

Introduction

CAS No. :	101597-25-5	MDL No. :	MFCD00420323
Formula :	C17H16O3	Boiling Point :	No data available
Linear Structure Formula :	HOC(CCH)(C6H4OCH3)2	InChI Key :	RFNDMLXNYMQMGN-UHFFFAOYSA-N
M.W :	268.31	Pubchem ID :	4644448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.7
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0986 mg/ml ; 0.000367 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.151 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.73
Solubility :	0.00503 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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