4-Pentylphenyl 4-propylbenzoate

Introduction

CAS No. :	50649-60-0	MDL No. :	MFCD00041941
Formula :	C21H26O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WNBFPAKRCJNBBS-UHFFFAOYSA-N
M.W :	310.43	Pubchem ID :	170879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.62
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	7.09
Log Po/w (WLOGP) :	5.59
Log Po/w (MLOGP) :	5.35
Log Po/w (SILICOS-IT) :	6.23
Consensus Log Po/w :	5.73

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000294 mg/ml ; 0.000000947 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.46
Solubility :	0.0000107 mg/ml ; 0.0000000346 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.79
Solubility :	0.00000503 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319-H413	Packing Group:
GHS Pictogram:

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