Dimethyl 6,6'-dimethyl-[2,2'-bipyridine]-4,4'-dicarboxylate

Introduction

CAS No. :	117330-40-2	MDL No. :	MFCD00233315
Formula :	C16H16N2O4	Boiling Point :	-
Linear Structure Formula :	(CH3OCO)NC5H2(CH3)NC5H2(CH3)(COOCH3)	InChI Key :	AWRWHKJPAKPWLG-UHFFFAOYSA-N
M.W :	300.31	Pubchem ID :	14117780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.96
TPSA :	78.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.281 mg/ml ; 0.000935 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.164 mg/ml ; 0.000547 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00246 mg/ml ; 0.0000082 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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