Methyl 2-amino-2-phenylacetate

Introduction

CAS No. :	26682-99-5	MDL No. :	MFCD01026128
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	H2NCH(C6H5)COOCH3	InChI Key :	BHFLUDRTVIDDOR-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	117324
Synonyms :		Chemical Name :	Methyl 2-amino-2-phenylacetate

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.01
TPSA :	52.32 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	4.06 mg/ml ; 0.0246 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.2 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.16 mg/ml ; 0.00701 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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