4-n-Pentylphenyl-4-methylbenzoate

Introduction

CAS No. :	50649-59-7	MDL No. :	MFCD01076322
Formula :	C19H22O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OFNFLSYTTLXGBM-UHFFFAOYSA-N
M.W :	282.38	Pubchem ID :	6452229
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.0
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) :	-3.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	6.12
Log Po/w (WLOGP) :	4.95
Log Po/w (MLOGP) :	4.9
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	5.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00111 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.45
Solubility :	0.0000992 mg/ml ; 0.000000351 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.99
Solubility :	0.0000287 mg/ml ; 0.000000102 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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