Isopropyl 2-(4-isobutylphenyl)propanoate

Introduction

CAS No. :	64622-17-9	MDL No. :	MFCD00869910
Formula :	C16H24O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RVZWLHIFEPTVBC-UHFFFAOYSA-N
M.W :	248.36	Pubchem ID :	11139492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.12
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.9
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0177 mg/ml ; 0.0000712 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00307 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00656 mg/ml ; 0.0000264 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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