Acotiamide hydrochloride

Introduction

CAS No. :	185104-11-4	MDL No. :	MFCD23103502
Formula :	C21H31ClN4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQEKQYLTAIVCBW-UHFFFAOYSA-N
M.W :	487.01	Pubchem ID :	9957090
Synonyms :	Z-338;YM443;Acotiamide hydrochloride	Chemical Name :	Acotiamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.48
Num. rotatable bonds :	12
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	127.84
TPSA :	141.26 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 :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.31
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00447 mg/ml ; 0.00000918 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.99
Solubility :	0.0000498 mg/ml ; 0.000000102 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00337 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.83

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:

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