Z-N-Me-Ala-OH

Introduction

CAS No. :	21691-41-8	MDL No. :	MFCD00153386
Formula :	C12H15NO4	Boiling Point :	-
Linear Structure Formula :	C3H7NO2CH2C8H6O2	InChI Key :	QGEQKVZQPWSOTI-VIFPVBQESA-N
M.W :	237.25	Pubchem ID :	7016365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.78
TPSA :	66.84 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.51 mg/ml ; 0.00636 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.549 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.21 mg/ml ; 0.00931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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