1-(4-(Chloromethyl)phenyl)-1H-1,2,3-triazole

Introduction

CAS No. :	1341039-29-9	MDL No. :	MFCD30185155
Formula :	C9H8ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFNQAYDGVQSDFT-UHFFFAOYSA-N
M.W :	193.63	Pubchem ID :	121229355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.12
TPSA :	30.71 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.453 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.93 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0512 mg/ml ; 0.000264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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