Isopentyl pentyl phthalate

Introduction

CAS No. :	776297-69-9	MDL No. :	MFCD11114532
Formula :	C18H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCXWUHMDAJQKBI-UHFFFAOYSA-N
M.W :	306.40	Pubchem ID :	71307505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.46
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) :	-4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.00621 mg/ml ; 0.0000203 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.38
Solubility :	0.000127 mg/ml ; 0.000000413 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00122 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.66

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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