Dimethyl 2-methylisophthalate

Introduction

CAS No. :	28269-31-0	MDL No. :	MFCD00229510
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPGQXOHLGDXBJJ-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	2753491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.97
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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.798 mg/ml ; 0.00383 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.396 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.237 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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