Z-DL-Met-OH

Introduction

CAS No. :	4434-61-1	MDL No. :	MFCD00065123
Formula :	C13H17NO4S	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OC(O)NHCH(C2H4SCH3)C(O)OH	InChI Key :	FPKHNNQXKZMOJJ-UHFFFAOYSA-N
M.W :	283.34	Pubchem ID :	97806
Synonyms :		Chemical Name :	Z-DL-Met-OH

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.09
TPSA :	100.93 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.816 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.043 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.153 mg/ml ; 0.000538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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