2,2'-((2-(Pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(N,N-dimethylaniline)

Introduction

CAS No. :	500579-04-4	MDL No. :	MFCD14635408
Formula :	C27H35N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVQOGDQTWWCZFX-UHFFFAOYSA-N
M.W :	429.60	Pubchem ID :	421610
Synonyms :		Chemical Name :	2,2'-((2-(Pyridin-4-yl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(N,N-dimethylaniline)

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.37
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.13
TPSA :	25.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00329 mg/ml ; 0.00000765 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0145 mg/ml ; 0.0000336 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.0000125 mg/ml ; 0.0000000291 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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