1,10-Phenanthroline hydrate

Introduction

CAS No. :	5144-89-8	MDL No. :	MFCD00149973
Formula :	C12H10N2O	Boiling Point :	-
Linear Structure Formula :	((C5H3N)2CHCH)·H2O	InChI Key :	PPQJCISYYXZCAE-UHFFFAOYSA-N
M.W :	198.22	Pubchem ID :	21226
Synonyms :	1,10-Phenanthroline monohydrate;1,10-Phenanthroline (hydrate);o-Phenanthroline;Phenanthroline monohydrate	Chemical Name :	1,10-Phenanthroline hydrate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.09
TPSA :	35.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.515 mg/ml ; 0.0026 mol/l
Class :	Soluble
Log S (Ali) :	-1.65
Solubility :	4.48 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00197 mg/ml ; 0.00000995 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P301+P310+P330-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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