4,7-Dimethyl-1,10-phenanthroline

Introduction

CAS No. :	3248-05-3	MDL No. :	MFCD00004979
Formula :	C14H12N2	Boiling Point :	No data available
Linear Structure Formula :	C2H2(NC5H2CH3)2	InChI Key :	JIVLDFFWTQYGSR-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	72792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.98
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0339 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0824 mg/ml ; 0.000396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000342 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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