Cbz-D-Valine

Introduction

CAS No. :	1685-33-2	MDL No. :	MFCD00065703
Formula :	C13H17NO4	Boiling Point :	-
Linear Structure Formula :	CHNH2CO2HCHCH3CH3CO2CH2C6H4	InChI Key :	CANZBRDGRHNSGZ-LLVKDONJSA-N
M.W :	251.28	Pubchem ID :	712434
Synonyms :	Cbz-D-Valine	Chemical Name :	Cbz-D-Valine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.5
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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.77 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.46 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.405 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

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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