(1-Phenyl-1H-1,2,3-triazol-4-yl)methanol

Introduction

CAS No. :	103755-58-4	MDL No. :	MFCD00100214
Formula :	C9H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBFOXHGJGFQOFV-UHFFFAOYSA-N
M.W :	175.19	Pubchem ID :	708707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.49
TPSA :	50.94 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.22 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	12.7 mg/ml ; 0.0725 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.729 mg/ml ; 0.00416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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