2150-37-0|Methyl 3,5-dimethoxybenzoate

Introduction

CAS No. :	2150-37-0	MDL No. :	MFCD00008432
Formula :	C10H12O4	Boiling Point :	-
Linear Structure Formula :	HC6H2(OCH3)2CO2CH3	InChI Key :	YXUIOVUOFQKWDM-UHFFFAOYSA-N
M.W :	196.19	Pubchem ID :	75074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.71
TPSA :	44.76 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.704 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.4 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.363 mg/ml ; 0.00185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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