Z-Val-Ala-OH

Introduction

CAS No. :	24787-89-1	MDL No. :	MFCD00020395
Formula :	C16H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDQLNJPBTLIYNW-AAEUAGOBSA-N
M.W :	322.36	Pubchem ID :	7020631
Synonyms :	Carbobenzoxy-L-valyl-L-alanine

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.92
TPSA :	104.73 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.25
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) :	-2.13
Solubility :	2.4 mg/ml ; 0.00745 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.326 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.202 mg/ml ; 0.000628 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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