(4-Methyl-4H-[1,2,4]triazol-3-yl)methanol

Introduction

CAS No. :	59660-30-9	MDL No. :	MFCD13190102
Formula :	C4H7N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CIFUFRVSHZKBEO-UHFFFAOYSA-N
M.W :	113.12	Pubchem ID :	15707893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.41
TPSA :	50.94 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) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.37
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	-0.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	102.0 mg/ml ; 0.905 mol/l
Class :	Very soluble
Log S (Ali) :	0.85
Solubility :	806.0 mg/ml ; 7.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	72.0 mg/ml ; 0.637 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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