4-Dodecylphenol, mixture of isomers

Introduction

CAS No. :	27193-86-8	MDL No. :	MFCD00039521
Formula :	C36H60O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYEJMVLDXAUOPN-UHFFFAOYSA-N
M.W :	524.86	Pubchem ID :	171144
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.67
Num. rotatable bonds :	22
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	172.62
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	1.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	8.34
Log Po/w (XLOGP3) :	15.85
Log Po/w (WLOGP) :	11.71
Log Po/w (MLOGP) :	7.57
Log Po/w (SILICOS-IT) :	5.95
Consensus Log Po/w :	9.88

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.86
Solubility :	0.0000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.85
Solubility :	0.0 mg/ml ; 1.42e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.000114 mg/ml ; 0.000000217 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	3145
Hazard Statements:	H314-H410	Packing Group:	Ⅱ
GHS Pictogram:

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