N,n-dimethyl-d-phenylalanine

Introduction

CAS No. :	174222-78-7	MDL No. :	MFCD20638377
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	N(CH3)2CHCO2HCH2C6H5	InChI Key :	HOGIQTACRLIOHC-SNVBAGLBSA-N
M.W :	193.24	Pubchem ID :	13967459
Synonyms :		Chemical Name :	N,n-dimethyl-d-phenylalanine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	40.54 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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-0.43
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	29.2 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	214.0 mg/ml ; 1.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.887 mg/ml ; 0.00459 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine