707-07-3|(Trimethoxymethyl)benzene

Introduction

CAS No. :	707-07-3	MDL No. :	MFCD00008474
Formula :	C10H14O3	Boiling Point :	-
Linear Structure Formula :	C6H5C(OCH3)3	InChI Key :	IECKAVQTURBPON-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	69720
Synonyms :		Chemical Name :	(Trimethoxymethyl)benzene

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.97
TPSA :	27.69 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.607 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.592 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.271 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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