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

Introduction

CAS No. :	1038975-25-5	MDL No. :	MFCD11190567
Formula :	C9H8ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRDPHGWNETYLJG-UHFFFAOYSA-N
M.W :	193.63	Pubchem ID :	28946523
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.289 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.92 mg/ml ; 0.00475 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 :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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