Dipropyl phthalate

Introduction

CAS No. :	131-16-8	MDL No. :	MFCD00009371
Formula :	C14H18O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQHNKCZKNAJROC-UHFFFAOYSA-N
M.W :	250.29	Pubchem ID :	8559
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.23
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.169 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0224 mg/ml ; 0.0000893 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0167 mg/ml ; 0.0000668 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P273-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P391-P405-P501	UN#:	3082
Hazard Statements:	H315-H319-H360-H411	Packing Group:	Ⅲ
GHS Pictogram:

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