4-Nitrophenyl (2-(trimethylsilyl)ethyl) carbonate

Introduction

CAS No. :	80149-80-0	MDL No. :	MFCD00042930
Formula :	C12H17NO5Si	Boiling Point :	-
Linear Structure Formula :	C3H9OSiC2H4COC6H4NO2O	InChI Key :	ZAQWGGKIMQIVGM-UHFFFAOYSA-N
M.W :	283.35	Pubchem ID :	3086116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.33
TPSA :	81.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	-0.85
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0317 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-5.51
Solubility :	0.000867 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.149 mg/ml ; 0.000526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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