1,4-Phenylene diacetate

Introduction

CAS No. :	1205-91-0	MDL No. :	MFCD00011643
Formula :	C10H10O4	Boiling Point :	-
Linear Structure Formula :	C6H4(OCOCH3)2	InChI Key :	AKOGNYJNGMLDOA-UHFFFAOYSA-N
M.W :	194.18	Pubchem ID :	71006
Synonyms :		Chemical Name :	1,4-Phenylene diacetate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.44
TPSA :	52.6 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.29 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.03
Solubility :	1.83 mg/ml ; 0.00943 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.542 mg/ml ; 0.00279 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:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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