4-Chloro-2-iodo-1-methylbenzene

Introduction

CAS No. :	33184-48-4	MDL No. :	MFCD00060661
Formula :	C7H6ClI	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZIOGCIPQDRCAKY-UHFFFAOYSA-N
M.W :	252.48	Pubchem ID :	141766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00821 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.82
Solubility :	0.0386 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0111 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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