4-(1-Methylpiperidin-4-ylidene)-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-10(9H)-one fumarate

Introduction

CAS No. :	34580-14-8	MDL No. :	MFCD00079394
Formula :	C23H23NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNQQEYBLVYAWNX-WLHGVMLRSA-N
M.W :	425.50	Pubchem ID :	5282408
Synonyms :	Ketotifen fumarate;HC 20511 fumarate;HC 20511;Ketotifen (fumarate)	Chemical Name :	Ketotifen fumarate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.26
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.28
TPSA :	123.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.49 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.917 mg/ml ; 0.00215 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000457 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	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