Dihexyl phthalate

Introduction

CAS No. :	84-75-3	MDL No. :	MFCD00043720
Formula :	C20H30O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCXZNSGUUQJJTR-UHFFFAOYSA-N
M.W :	334.45	Pubchem ID :	6786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.07
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.02
Log Po/w (XLOGP3) :	6.82
Log Po/w (WLOGP) :	5.16
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	5.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00113 mg/ml ; 0.00000338 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.73
Solubility :	0.00000619 mg/ml ; 0.0000000185 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.0000904 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.92

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P273-P280-P308+P313-P332+P313-P405-P501	UN#:	3082
Hazard Statements:	H316-H360-H410	Packing Group:	Ⅲ
GHS Pictogram:

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