1,3,6-Trichloroisoquinoline

Introduction

CAS No. :	1053658-49-3	MDL No. :	MFCD09907620
Formula :	C9H4Cl3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQEHNPFLYOSKCB-UHFFFAOYSA-N
M.W :	232.49	Pubchem ID :	46840028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	56.77
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00386 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00524 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000646 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P310-P321-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H318-H335-H413	Packing Group:	Ⅲ
GHS Pictogram:

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