4-Dodecylaniline

Introduction

CAS No. :	104-42-7	MDL No. :	MFCD00007919
Formula :	C18H31N	Boiling Point :	No data available
Linear Structure Formula :	CH3(CH2)11C6H4NH2	InChI Key :	KLPPPIIIEMUEGP-UHFFFAOYSA-N
M.W :	261.45	Pubchem ID :	7701
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.69
TPSA :	26.02 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) :	-2.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	7.46
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	4.85
Log Po/w (SILICOS-IT) :	5.71
Consensus Log Po/w :	5.56

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.67
Solubility :	0.000561 mg/ml ; 0.00000215 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.84
Solubility :	0.00000379 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000344 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.95

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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