Diacetoxy(hydroxy)aluminum

Introduction

CAS No. :	142-03-0	MDL No. :	MFCD00008688
Formula :	C4H7AlO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHPIJWYTYJJCFU-UHFFFAOYSA-L
M.W :	162.08	Pubchem ID :	16682993
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.85
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-1.37
Log Po/w (SILICOS-IT) :	-2.03
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	62.9 mg/ml ; 0.388 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	25.7 mg/ml ; 0.158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.46
Solubility :	462.0 mg/ml ; 2.85 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P391-P501	UN#:	3077
Hazard Statements:	H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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