Ethyl 2,4-dihydroxy-6-pentylbenzoate

Introduction

CAS No. :	38862-65-6	MDL No. :	MFCD11618127
Formula :	C14H20O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ALCUWNWVZNZFHQ-UHFFFAOYSA-N
M.W :	252.31	Pubchem ID :	12470331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.77
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0276 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-5.52
Solubility :	0.000764 mg/ml ; 0.00000303 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0459 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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