Boc-Gly-ONp

Introduction

CAS No. :	3655-05-8	MDL No. :	MFCD00038125
Formula :	C13H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQLQFFHXBLDWLW-UHFFFAOYSA-N
M.W :	296.28	Pubchem ID :	77217
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.31
TPSA :	110.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.501 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0189 mg/ml ; 0.0000638 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.455 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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