Octanoic anhydride

Introduction

CAS No. :	623-66-5	MDL No. :	MFCD00056161
Formula :	C16H30O3	Boiling Point :	-
Linear Structure Formula :	(CH3(CH2)6CO)2O	InChI Key :	RAFYDKXYXRZODZ-UHFFFAOYSA-N
M.W :	270.41	Pubchem ID :	69340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	14
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.51
TPSA :	43.37 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) :	-3.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.91
Log Po/w (XLOGP3) :	5.89
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0135 mg/ml ; 0.0000497 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.57
Solubility :	0.0000721 mg/ml ; 0.000000267 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00191 mg/ml ; 0.00000708 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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