1,1,3-Triphenylpropargyl alcohol

Introduction

CAS No. :	1522-13-0	MDL No. :	MFCD00004449
Formula :	C21H16O	Boiling Point :	-
Linear Structure Formula :	C6H5C2C(C6H5)2OH	InChI Key :	VWRQCJRTHKUVNF-UHFFFAOYSA-N
M.W :	284.35	Pubchem ID :	137058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.2
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	4.83
Consensus Log Po/w :	4.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00297 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00494 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.0000296 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
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