Boc-Oxyma

Introduction

CAS No. :	1426821-11-5	MDL No. :	MFCD28100963
Formula :	C10H14N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	242.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.7
TPSA :	97.98 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.19 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0263 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	15.7 mg/ml ; 0.0649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.19

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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