Boc-Orn-OH

Introduction

CAS No. :	21887-64-9	MDL No. :	MFCD00076970
Formula :	C10H20N2O4	Boiling Point :	-
Linear Structure Formula :	C5H10N2OHOC5H8O2H	InChI Key :	AMPVNPYPOOQUJF-ZETCQYMHSA-N
M.W :	232.28	Pubchem ID :	7018784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.18
TPSA :	101.65 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-1.95
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.12
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.48
Solubility :	696.0 mg/ml ; 2.99 mol/l
Class :	Highly soluble
Log S (Ali) :	0.34
Solubility :	505.0 mg/ml ; 2.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	17.7 mg/ml ; 0.0764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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