6443-69-2|1,2,3-Trimethoxy-5-methylbenzene

Introduction

CAS No. :	6443-69-2	MDL No. :	MFCD00008397
Formula :	C10H14O3	Boiling Point :	No data available
Linear Structure Formula :	C6H2CH3(OCH3)3	InChI Key :	KCIZTNZGSBSSRM-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	80922
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.88
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.0 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.73 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.124 mg/ml ; 0.000681 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H315	Packing Group:
GHS Pictogram:

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