2,4,6-Tri-tertbutylpyrimidine

Introduction

CAS No. :	67490-21-5	MDL No. :	MFCD03094045
Formula :	C16H28N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VYWSYEDVFVGRGG-UHFFFAOYSA-N
M.W :	248.41	Pubchem ID :	3440137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.84
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.78
Log Po/w (XLOGP3) :	5.32
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00412 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.000605 mg/ml ; 0.00000244 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00128 mg/ml ; 0.00000514 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.61

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

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