H-Asp(Oet)-OEt.HCl

Introduction

CAS No. :	16115-68-7	MDL No. :	MFCD00038910
Formula :	C8H16ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJOXZAAREAYBQR-RGMNGODLSA-N
M.W :	225.67	Pubchem ID :	12416466
Synonyms :	H-Asp(Oet)-OEt.HCl	Chemical Name :	H-Asp(Oet)-OEt.HCl

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.81
TPSA :	78.62 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	15.8 mg/ml ; 0.07 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	3.38 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	26.0 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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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