953787-51-4|2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)thio)methyl)-3,4-dimethoxypyridine 1-o

Introduction

CAS No. :	953787-51-4	MDL No. :	MFCD18252639
Formula :	C16H15F2N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQUQOQLHXGSYRG-UHFFFAOYSA-N
M.W :	383.37	Pubchem ID :	23655653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.25
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.04
TPSA :	107.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0532 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.0105 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00744 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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