4,5-Dichloro-2-iodoaniline

Introduction

CAS No. :	220185-63-7	MDL No. :	MFCD28128363
Formula :	C6H4Cl2IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLPUEJCYMXSRKW-UHFFFAOYSA-N
M.W :	287.91	Pubchem ID :	10913187
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	53.58
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0255 mg/ml ; 0.0000884 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.37
Solubility :	0.124 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0175 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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