Hexaminolevulinate hydrochloride

Introduction

CAS No. :	140898-91-5	MDL No. :	MFCD03695491
Formula :	C11H22ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZYXPFZBAZTOCH-UHFFFAOYSA-N
M.W :	251.75	Pubchem ID :	6433082
Synonyms :	Hexyl 5-aminolevulinate hydrochloride;P-1206;Hexyl 5- aminolevulinate;5-Aminolevulinic Acid hexyl ester;Hexaminolevulinate (hydrochloride);5-Aminolevulinic acid hexyl ester hydrochloride;Hexaminolevulinate hydrochloride	Chemical Name :	Hexaminolevulinate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.15
TPSA :	69.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.78 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-3.01
Solubility :	0.245 mg/ml ; 0.000975 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.406 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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