Ethyl 2-((diphenylmethylene)amino)acetate

Introduction

CAS No. :	69555-14-2	MDL No. :	MFCD00010590
Formula :	C17H17NO2	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)2CNCH2C(O)OC2H5	InChI Key :	QUGJYNGNUBHTNS-UHFFFAOYSA-N
M.W :	267.32	Pubchem ID :	319508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.09
TPSA :	38.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0294 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0123 mg/ml ; 0.000046 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.00034 mg/ml ; 0.00000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.79

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

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