4-Iodo-N,N-diphenylaniline

Introduction

CAS No. :	38257-52-2	MDL No. :	MFCD11046352
Formula :	C18H14IN	Boiling Point :	-
Linear Structure Formula :	(C6H5)2NC6H4I	InChI Key :	OWWVTWHBNAWUJO-UHFFFAOYSA-N
M.W :	371.22	Pubchem ID :	18615936
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.84
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.57
Log Po/w (XLOGP3) :	6.39
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	5.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.64
Solubility :	0.000086 mg/ml ; 0.000000232 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.25
Solubility :	0.000209 mg/ml ; 0.000000562 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000808 mg/ml ; 0.0000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

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

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