Diheptyl phthalate

Introduction

CAS No. :	3648-21-3	MDL No. :	MFCD00043680
Formula :	C22H34O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQCXWCOOWVGKMT-UHFFFAOYSA-N
M.W :	362.50	Pubchem ID :	19284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	16
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.69
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.02
Log Po/w (XLOGP3) :	5.8
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	4.81
Log Po/w (SILICOS-IT) :	6.47
Consensus Log Po/w :	5.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.86
Solubility :	0.00505 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.67
Solubility :	0.0000767 mg/ml ; 0.000000212 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000159 mg/ml ; 0.0000000438 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P281-P305+P351+P338	UN#:	2810
Hazard Statements:	H315-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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