H-β-HoAsp.HCl

Introduction

CAS No. :	336182-10-6	MDL No. :	MFCD01862859
Formula :	C5H10ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMFFEGXUHLLGHX-UHFFFAOYSA-N
M.W :	183.59	Pubchem ID :	2761512
Synonyms :		Chemical Name :	H-β-HoAsp.HCl

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.37
TPSA :	100.62 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) :	-9.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.13
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.26
Solubility :	3320.0 mg/ml ; 18.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.58
Solubility :	7040.0 mg/ml ; 38.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.89
Solubility :	1440.0 mg/ml ; 7.83 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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