4-(Dodecyloxy)benzoic acid

Introduction

CAS No. :	2312-15-4	MDL No. :	MFCD00002543
Formula :	C19H30O3	Boiling Point :	-
Linear Structure Formula :	HO2CC6H4OC12H25	InChI Key :	ALQLYJHDBAKLBB-UHFFFAOYSA-N
M.W :	306.44	Pubchem ID :	75330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	13
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.77
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	7.14
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.49
Consensus Log Po/w :	5.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.58
Solubility :	0.000802 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.94
Solubility :	0.00000354 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000141 mg/ml ; 0.00000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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