3-Chloro-4-iodoaniline

Introduction

CAS No. :	135050-44-1	MDL No. :	MFCD00051845
Formula :	C6H5ClIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ONZHMGRKWJMTDE-UHFFFAOYSA-N
M.W :	253.47	Pubchem ID :	282926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	48.57
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0816 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.491 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0624 mg/ml ; 0.000246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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