2-Formamido-3-phenylpropanoic acid

Introduction

CAS No. :	4289-95-6	MDL No. :	MFCD00063281
Formula :	C10H11NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CHNH(HCO)COOH	InChI Key :	NSTPXGARCQOSAU-UHFFFAOYSA-N
M.W :	193.20	Pubchem ID :	100122
Synonyms :		Chemical Name :	2-Formamido-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.99
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.43
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.66 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.32 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	1.14 mg/ml ; 0.00592 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

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

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