(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanol

Introduction

CAS No. :	54535-00-1	MDL No. :	MFCD11846959
Formula :	C8H10N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SHYHYVCNCNAWHV-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	44141733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.84
TPSA :	63.31 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	6.73 mg/ml ; 0.0378 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	20.8 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.03 mg/ml ; 0.0114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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

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