Dipentyl phthalate

Introduction

CAS No. :	131-18-0	MDL No. :	MFCD00041934
Formula :	C18H26O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPKKHRVROFYTEK-UHFFFAOYSA-N
M.W :	306.39	Pubchem ID :	8561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	12
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) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	5.62
Log Po/w (WLOGP) :	4.38
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	4.46

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 :	0.00625 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.0000997 mg/ml ; 0.000000325 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.77
Solubility :	0.000516 mg/ml ; 0.00000168 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P273-P280-P308+P313-P391-P405-P501	UN#:	3082
Hazard Statements:	H360-H400	Packing Group:	Ⅲ
GHS Pictogram:

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