1-Iodonaphthalene

Introduction

CAS No. :	90-14-2	MDL No. :	MFCD00003876
Formula :	C10H7I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHPPIJMARIVBGU-UHFFFAOYSA-N
M.W :	254.07	Pubchem ID :	7004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.67
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	4.18
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00497 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.87
Solubility :	0.0344 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00239 mg/ml ; 0.0000094 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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