H-Acpc-OEt.HCl

Introduction

CAS No. :	42303-42-4	MDL No. :	MFCD00190747
Formula :	C6H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XFNUTZWASODOQK-UHFFFAOYSA-N
M.W :	165.62	Pubchem ID :	386203
Synonyms :		Chemical Name :	H-Acpc-OEt.HCl

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.84
TPSA :	52.32 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	12.5 mg/ml ; 0.0754 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	6.64 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	27.3 mg/ml ; 0.165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H315	Packing Group:
GHS Pictogram:

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