5-Iodoisoquinoline

Introduction

CAS No. :	58142-99-7	MDL No. :
Formula :	C9H6IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUILFTFMBBGSFT-UHFFFAOYSA-N
M.W :	255.06	Pubchem ID :	11391181
Synonyms :	5-Iodoisoquinoline	Chemical Name :	5-Iodoisoquinoline

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.46
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.038 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.538 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00564 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338-P332+P313-P337+P313-P405-P501	UN#:	2811
Hazard Statements:	H302-H311-H315-H319-H412	Packing Group:	Ⅲ
GHS Pictogram:

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