(1-Methyl-1H-benzo[d][1,2,3]triazol-5-yl)methanol

Introduction

CAS No. :	120321-72-4	MDL No. :	MFCD00962482
Formula :	C8H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVLCKOBNGNRDPT-UHFFFAOYSA-N
M.W :	163.18	Pubchem ID :	2776552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.92
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.24
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	5.26 mg/ml ; 0.0322 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	22.0 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	1.96 mg/ml ; 0.012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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