Tozadenant

Introduction

CAS No. :	870070-55-6	MDL No. :	MFCD21642026
Formula :	C19H26N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNBRWUQWSKXMPW-UHFFFAOYSA-N
M.W :	406.50	Pubchem ID :	11618368
Synonyms :	SYN115	Chemical Name :	4-Hydroxy-N-(4-methoxy-7-morpholinobenzo[d]thiazol-2-yl)-4-methylpiperidine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.58
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	116.47
TPSA :	115.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.192 mg/ml ; 0.000471 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0778 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0764 mg/ml ; 0.000188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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