Boc-Gly-OtBu

Introduction

CAS No. :	111652-20-1	MDL No. :	MFCD00191866
Formula :	C11H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZDKFMHKWZATBMR-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	4097102
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.83
TPSA :	64.63 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.51 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.36 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.66 mg/ml ; 0.00719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

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

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