N-(6-Chlorobenzo[d]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide

Introduction

CAS No. :	1118807-13-8	MDL No. :	MFCD08483062
Formula :	C18H17ClN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXFKEVQQSKQXPR-UHFFFAOYSA-N
M.W :	376.86	Pubchem ID :	8582409
Synonyms :		Chemical Name :	N-(6-Chlorobenzo[d]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)propanamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.22
TPSA :	88.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00476 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.93
Solubility :	0.000445 mg/ml ; 0.00000118 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000293 mg/ml ; 0.0000000778 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	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