Dimethyl isophthalate

Introduction

CAS No. :	1459-93-4	MDL No. :	MFCD00008433
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	CH3O2CC6H4CO2CH3	InChI Key :	VNGOYPQMJFJDLV-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	15088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.0
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.677 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.246 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.542 mg/ml ; 0.00279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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