(R)-1-(tert-Butoxycarbonyl)-3,3-dimethyl-1,3-azasilolidine-5-carboxylic acid

Introduction

CAS No. :	268224-29-9	MDL No. :	MFCD19689677
Formula :	C11H21NO4Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUYPNQDTQVFCBL-QMMMGPOBSA-N
M.W :	259.37	Pubchem ID :	10825193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.04
TPSA :	66.84 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.729 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.161 mg/ml ; 0.000621 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	27.7 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.06

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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