1-(Chloromethyl)-1H-benzotriazole

Introduction

CAS No. :	54187-96-1	MDL No. :	MFCD00216649
Formula :	C7H6ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VSEROABGEVRIRY-UHFFFAOYSA-N
M.W :	167.60	Pubchem ID :	3328222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.59
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.406 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.14 mg/ml ; 0.0068 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.314 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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