Benzyl octyl adipate

Introduction

CAS No. :	3089-55-2	MDL No. :	MFCD00048940
Formula :	C21H32O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	348.48	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.28
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.79
Log Po/w (XLOGP3) :	5.5
Log Po/w (WLOGP) :	5.04
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	5.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00902 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.36
Solubility :	0.000151 mg/ml ; 0.000000433 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.98
Solubility :	0.0000363 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.82

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

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