N-(2-Benzamidobenzo[d]thiazol-6-yl)adamantane-1-carboxamide

Introduction

CAS No. :	362003-83-6	MDL No. :	MFCD01988824
Formula :	C25H25N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVSSJPGNLQPWSW-UHFFFAOYSA-N
M.W :	431.55	Pubchem ID :	4096211
Synonyms :		Chemical Name :	N-(2-Benzamidobenzo[d]thiazol-6-yl)adamantane-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.81
TPSA :	99.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.3
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	4.23
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	4.63

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.82
Solubility :	0.000658 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.14
Solubility :	0.0000315 mg/ml ; 0.000000073 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.45
Solubility :	0.0000154 mg/ml ; 0.0000000357 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.41

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