Dimethyl 5-nitroisophthalate

Introduction

CAS No. :	13290-96-5	MDL No. :	MFCD00008429
Formula :	C10H9NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGTSJKFPGKFLCZ-UHFFFAOYSA-N
M.W :	239.18	Pubchem ID :	83316
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.82
TPSA :	98.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.897 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0677 mg/ml ; 0.000283 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.76 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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