Bis(6-methylheptyl) phthalate

Introduction

CAS No. :	131-20-4	MDL No. :	MFCD00036241
Formula :	C24H38O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJFPVINAQGWBRJ-UHFFFAOYSA-N
M.W :	390.56	Pubchem ID :	33934
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	116.3
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.42
Log Po/w (XLOGP3) :	8.41
Log Po/w (WLOGP) :	6.43
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	6.98
Consensus Log Po/w :	6.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000085 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.38
Solubility :	0.000000162 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.4
Solubility :	0.0000156 mg/ml ; 0.0000000399 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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