2,9-Dimethyl-1,10-phenanthroline hemihydrate

Introduction

CAS No. :	34302-69-7	MDL No. :	MFCD00149306
Formula :	C28H26N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	434.53	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	28
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	137.0
TPSA :	60.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	6.04
Log Po/w (WLOGP) :	6.74
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	4.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.97
Solubility :	0.0000469 mg/ml ; 0.000000108 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.1
Solubility :	0.0000349 mg/ml ; 0.0000000803 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000715 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P302+P352-P261-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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