2,2'-Bipyrimidine

Introduction

CAS No. :	34671-83-5	MDL No. :	MFCD00014600
Formula :	C8H6N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HKOAFLAGUQUJQG-UHFFFAOYSA-N
M.W :	158.16	Pubchem ID :	123444
Synonyms :		Chemical Name :	2,2'-Bipyrimidine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.06
TPSA :	51.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.61
Solubility :	3.9 mg/ml ; 0.0247 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	23.9 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0614 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

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

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