2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine

Introduction

CAS No. :	5807-14-7	MDL No. :	MFCD00043003
Formula :	C7H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FVKFHMNJTHKMRX-UHFFFAOYSA-N
M.W :	139.20	Pubchem ID :	79873
Synonyms :	1,5,7-Triazabicyclo[4.4.0]dec-5-ene;TBD	Chemical Name :	2,3,4,6,7,8-Hexahydro-1H-pyrimido[1,2-a]pyrimidine

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.07
TPSA :	27.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	41.4 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	201.0 mg/ml ; 1.44 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	8.54 mg/ml ; 0.0614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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