1,2-Dimethyl-1,4,5,6-tetrahydropyrimidine

Introduction

CAS No. :	4271-96-9	MDL No. :	MFCD00036056
Formula :	C6H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFDWWDZLRKHULH-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	77953
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.66
TPSA :	15.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	46.3 mg/ml ; 0.413 mol/l
Class :	Very soluble
Log S (Ali) :	0.37
Solubility :	263.0 mg/ml ; 2.35 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	9.48 mg/ml ; 0.0845 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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