PTP1B-IN-2

Introduction

CAS No. :	1919853-46-5	MDL No. :	MFCD31382181
Formula :	C34H36N2O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPNJQCVHNPGYOX-UHFFFAOYSA-N
M.W :	680.79	Pubchem ID :	127050086
Synonyms :	MDK3465;Compound P6

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	16
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	179.88
TPSA :	153.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.14
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	6.54
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	4.45

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000263 mg/ml ; 0.000000386 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.76
Solubility :	0.0000118 mg/ml ; 0.0000000173 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.34
Solubility :	0.0000000309 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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