2318-25-4|Ethyl 3-ethoxy-3-iminopropionate hydrochloride

Introduction

CAS No. :	2318-25-4	MDL No. :	MFCD00051405
Formula :	C7H14ClNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYMXUYQKXCHWDC-UHFFFAOYSA-N
M.W :	195.64	Pubchem ID :	75345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.69
TPSA :	59.38 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.94 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.375 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	8.16 mg/ml ; 0.0417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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