Pentanoic anhydride

Introduction

CAS No. :	2082-59-9	MDL No. :	MFCD00009477
Formula :	C10H18O3	Boiling Point :	-
Linear Structure Formula :	O(COC4H9)2	InChI Key :	DUCKXCGALKOSJF-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	74959
Synonyms :		Chemical Name :	Pentanoic anhydride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.67
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.38 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.117 mg/ml ; 0.000629 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.353 mg/ml ; 0.0019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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