N-(Diaminomethylene)-4-isopropyl-3-(methylsulfonyl)benzamide

Introduction

CAS No. :	159138-80-4	MDL No. :	MFCD00864683
Formula :	C12H17N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWXNYAIICFKCTM-UHFFFAOYSA-N
M.W :	283.35	Pubchem ID :	151172
Synonyms :	HOE-642 Free Base;HOE 642	Chemical Name :	N-(Diaminomethylene)-4-isopropyl-3-(methylsulfonyl)benzamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.41
TPSA :	123.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.99
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.35 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.113 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.397 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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