4,7-Dimethoxy-1,10-phenanthroline

Introduction

CAS No. :	92149-07-0	MDL No. :	MFCD00233883
Formula :	C14H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPGVCQYKXIQWTP-UHFFFAOYSA-N
M.W :	240.26	Pubchem ID :	10462298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.03
TPSA :	44.24 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.125 mg/ml ; 0.000519 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.257 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.0013 mg/ml ; 0.00000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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