5-Chloro-1,10-phenanthroline

Introduction

CAS No. :	4199-89-7	MDL No. :	MFCD00004980
Formula :	C12H7ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDUUQOQFSWSZSM-UHFFFAOYSA-N
M.W :	214.65	Pubchem ID :	77865
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.05
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0334 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.108 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.000507 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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