4-(2H-1,2,3-Triazol-2-yl)benzaldehyde

Introduction

CAS No. :	179056-04-3	MDL No. :	MFCD08669904
Formula :	C9H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTYWOTWHICQOMA-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	10797302
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.75
TPSA :	47.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.942 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	1.87 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.549 mg/ml ; 0.00317 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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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