1-(tert-Butyl)-4-(diethoxymethyl)-1H-1,2,3-triazole

Introduction

CAS No. :	1257633-67-2	MDL No. :	MFCD25957226
Formula :	C11H21N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TYSFPRWYDKUYEU-UHFFFAOYSA-N
M.W :	227.30	Pubchem ID :	66747552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.82
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.95
TPSA :	49.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	4.52 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.7 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.972 mg/ml ; 0.00428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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

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