N-Acetyl-DL-methionine

Introduction

CAS No. :	1115-47-5	MDL No. :	MFCD00008681
Formula :	C7H13NO3S	Boiling Point :	-
Linear Structure Formula :	CH3SCH2CH2CH(NHCOCH3)CO2H	InChI Key :	XUYPXLNMDZIRQH-UHFFFAOYSA-N
M.W :	191.25	Pubchem ID :	6180
Synonyms :		Chemical Name :	N-Acetyl-DL-methionine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.13
TPSA :	91.7 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	41.7 mg/ml ; 0.218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	5.66 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	19.1 mg/ml ; 0.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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