(E)-Cyclooct-2-en-1-yl (4-nitrophenyl) carbonate

Introduction

CAS No. :	1580501-97-8	MDL No. :	N/A
Formula :	C15H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	291.30	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.3
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 :	Yes
Log Kp (skin permeation) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	4.43
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.014 mg/ml ; 0.000048 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000405 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.546 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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