4-Chloro-3-iodoaniline

Introduction

CAS No. :	573764-31-5	MDL No. :	MFCD11521292
Formula :	C6H5ClIN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AWJWTZAGRWNBFC-UHFFFAOYSA-N
M.W :	253.47	Pubchem ID :	21874954
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.58

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 :	0.0505 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.223 mg/ml ; 0.000881 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 :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine