Z-Aib-OH

Introduction

CAS No. :	15030-72-5	MDL No. :	MFCD00004190
Formula :	C12H15NO4	Boiling Point :	-
Linear Structure Formula :	C8H7O2NHC3H6CO2H	InChI Key :	QKVCSJBBYNYZNM-UHFFFAOYSA-N
M.W :	237.25	Pubchem ID :	294936
Synonyms :	Z-Aib-OH	Chemical Name :	Z-Aib-OH

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 :	2.0
Molar Refractivity :	61.73
TPSA :	75.63 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	1.51

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) :	-2.82
Solubility :	0.359 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.425 mg/ml ; 0.00179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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