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

Introduction

CAS No. :	129027-65-2	MDL No. :	MFCD18250433
Formula :	C7H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMAJZZHMXMIDID-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	14872468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.98
TPSA :	47.78 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	8.95 mg/ml ; 0.0584 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	17.2 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	10.1 mg/ml ; 0.0661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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