2-Iodoaniline

Introduction

CAS No. :	615-43-0	MDL No. :	MFCD00007680
Formula :	C6H6IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBPDKIDWEADHPP-UHFFFAOYSA-N
M.W :	219.02	Pubchem ID :	11995
Synonyms :	2-Iodophenylamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.56
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.134 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.685 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.222 mg/ml ; 0.00101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P337+P313-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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