Acotiamide hydrochloride trihydrate

Introduction

CAS No. :	773092-05-0	MDL No. :	MFCD28101055
Formula :	C21H37ClN4O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPTDXIXCQCFGKC-UHFFFAOYSA-N
M.W :	541.06	Pubchem ID :	6918406
Synonyms :	Acotiamide hydrochloride;YM-443 HCl;Z-338 HCl;Acotiamide monohydrochloride trihydrate	Chemical Name :	Acotiamide hydrochloride trihydrate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.48
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	136.98
TPSA :	168.95 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	-1.82
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0189 mg/ml ; 0.000035 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000432 mg/ml ; 0.000000798 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00374 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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