4-Methoxybenzyl acetate

Introduction

CAS No. :	104-21-2	MDL No. :	MFCD00038509
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4CH2OCOCH3	InChI Key :	HFNGYHHRRMSKEU-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	7695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.8
TPSA :	35.53 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.01 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.903 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.178 mg/ml ; 0.000989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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