Amodiaquin dihydrochloride dihydrate

Introduction

CAS No. :	6398-98-7	MDL No. :	MFCD09260307
Formula :	C20H28Cl3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVNAYSHNIILOJS-UHFFFAOYSA-N
M.W :	464.81	Pubchem ID :	64646
Synonyms :	Amodiaquin dihydrochloride dihydrate;Amodiaquine dihydrochloride dihydrate	Chemical Name :	Amodiaquin dihydrochloride dihydrate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	125.44
TPSA :	66.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.84
Log Po/w (WLOGP) :	6.5
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.41
Solubility :	0.000179 mg/ml ; 0.000000386 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.02
Solubility :	0.0000449 mg/ml ; 0.0000000966 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.0000119 mg/ml ; 0.0000000256 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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