(1H-Benzo[d][1,2,3]triazol-1-yl)(2,4-dichlorophenyl)methanone

Introduction

CAS No. :	200626-61-5	MDL No. :
Formula :	C13H7Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UVNLAUGZMOPBPR-UHFFFAOYSA-N
M.W :	292.12	Pubchem ID :	771910
Synonyms :		Chemical Name :	(1H-Benzo[d][1,2,3]triazol-1-yl)(2,4-dichlorophenyl)methanone

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.72
TPSA :	47.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00792 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00714 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00115 mg/ml ; 0.00000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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