59936-29-7 Boc-Pro-OMe

Introduction

CAS No. :	59936-29-7	MDL No. :	MFCD01075092
Formula :	C11H19NO4	Boiling Point :	-
Linear Structure Formula :	C5H9NO2C5H8O2CH2	InChI Key :	WVDGSSCWFMSRHN-QMMMGPOBSA-N
M.W :	229.27	Pubchem ID :	1277666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.68
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.91
Solubility :	2.79 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (Ali) :	-2.34
Solubility :	1.04 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	19.1 mg/ml ; 0.0834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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