3-Phenylpropiolic acid

Introduction

CAS No. :	637-44-5	MDL No. :	MFCD00004361
Formula :	C9H6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNERWVPQCYSMLC-UHFFFAOYSA-N
M.W :	146.14	Pubchem ID :	69475
Synonyms :		Chemical Name :	3-Phenylpropiolic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.96
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.537 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.517 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	2.15 mg/ml ; 0.0147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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