tert-Butyl 2-((diphenylmethylene)amino)acetate

Introduction

CAS No. :	81477-94-3	MDL No. :	MFCD00134280
Formula :	C19H21NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)2CNCH2C(O)OC(CH3)3	InChI Key :	YSHDPXQDVKNPKA-UHFFFAOYSA-N
M.W :	295.38	Pubchem ID :	688171
Synonyms :		Chemical Name :	tert-Butyl 2-((diphenylmethylene)amino)acetate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.74
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) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.48
Solubility :	0.00973 mg/ml ; 0.0000329 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.00309 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000147 mg/ml ; 0.000000498 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.0

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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