1,3-Dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl 4-nitrobenzyl carbonate

Introduction

CAS No. :	193269-82-8	MDL No. :	MFCD18071454
Formula :	C17H14N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQPBWZAECBQIKQ-UHFFFAOYSA-N
M.W :	358.30	Pubchem ID :	70700728
Synonyms :		Chemical Name :	1,3-Dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl 4-nitrobenzyl carbonate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.45
TPSA :	118.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	-1.22
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.256 mg/ml ; 0.000713 mol/l
Class :	Soluble
Log S (Ali) :	-4.2
Solubility :	0.0225 mg/ml ; 0.0000627 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	5.93 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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