4-Iodo-N,N-dimethylaniline

Introduction

CAS No. :	698-70-4	MDL No. :	MFCD00457548
Formula :	C8H10IN	Boiling Point :	-
Linear Structure Formula :	(CH3)2NC6H4I	InChI Key :	QYOPPZJZMFMBDN-UHFFFAOYSA-N
M.W :	247.08	Pubchem ID :	136531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.37
TPSA :	3.24 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.049 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.36 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0849 mg/ml ; 0.000344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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