Butyl isobutyl phthalate

Introduction

CAS No. :	17851-53-5	MDL No. :	MFCD11114531
Formula :	C16H22O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVIVWIFUPKGWGF-UHFFFAOYSA-N
M.W :	278.34	Pubchem ID :	28813
Synonyms :	BIP

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.84
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) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0232 mg/ml ; 0.0000833 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00109 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.6
Solubility :	0.00694 mg/ml ; 0.0000249 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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