4-n-Pentylphenyl-4-pentylbenzoate

Introduction

CAS No. :	74305-48-9	MDL No. :	MFCD01076318
Formula :	C23H30O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWDNHTVWLXZZEK-UHFFFAOYSA-N
M.W :	338.48	Pubchem ID :	3018495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.23
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.62
Log Po/w (XLOGP3) :	8.43
Log Po/w (WLOGP) :	6.37
Log Po/w (MLOGP) :	5.78
Log Po/w (SILICOS-IT) :	7.04
Consensus Log Po/w :	6.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.88
Solubility :	0.0000448 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.85
Solubility :	0.000000477 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.58
Solubility :	0.000000882 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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