(E)-3-(6-((E)-3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridin-2-yl)acrylic acid

Introduction

CAS No. :	87848-99-5	MDL No. :	MFCD00869830
Formula :	C22H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWACSDKDOHSSQD-IUTFFREVSA-N
M.W :	348.44	Pubchem ID :	5284514
Synonyms :	BW825C;BW 0270C;BW A825C	Chemical Name :	(E)-3-(6-((E)-3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridin-2-yl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	109.18
TPSA :	53.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.371 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.5 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00177 mg/ml ; 0.00000508 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	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