Diphenylmethylene-glycine benzyl ester

Introduction

CAS No. :	81477-91-0	MDL No. :	MFCD08062206
Formula :	C22H19NO2	Boiling Point :	-
Linear Structure Formula :	(C6H5)2CNCH2CO2CH2C6H5	InChI Key :	KFNIDRLZPBRDNJ-UHFFFAOYSA-N
M.W :	329.39	Pubchem ID :	11782449
Synonyms :	N-(diphenylmethylene) Glycine benzyl ester

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.77
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.08
Solubility :	0.00275 mg/ml ; 0.00000836 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.51
Solubility :	0.00102 mg/ml ; 0.00000309 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000332 mg/ml ; 0.0000000101 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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