2,5-Dimethoxybenzyl 3-methylbutanoate

Introduction

CAS No. :	876665-00-8	MDL No. :	MFCD23135509
Formula :	C14H20O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDUFPMXHOICPCV-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	25128491
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.71
TPSA :	44.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.273 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0965 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0265 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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