3-Methyl-L-phenylalanine

Introduction

CAS No. :	114926-37-3	MDL No. :	MFCD00044972
Formula :	C10H13NO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2C6H4CH3)COOH	InChI Key :	JZRBSTONIYRNRI-VIFPVBQESA-N
M.W :	179.22	Pubchem ID :	2761494
Synonyms :		Chemical Name :	3-Methyl-L-phenylalanine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.47
TPSA :	63.32 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) :	-8.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	-0.81
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	77.5 mg/ml ; 0.433 mol/l
Class :	Very soluble
Log S (Ali) :	0.32
Solubility :	377.0 mg/ml ; 2.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.01 mg/ml ; 0.00561 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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