4-Nitrobenzyl 1H-benzo[d][1,2,3]triazole-1-carboxylate

Introduction

CAS No. :	86832-06-6	MDL No. :
Formula :	C14H10N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKIHFLQNZUDOQW-UHFFFAOYSA-N
M.W :	298.25	Pubchem ID :	20498347
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.58
TPSA :	102.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0789 mg/ml ; 0.000265 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00874 mg/ml ; 0.0000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0602 mg/ml ; 0.000202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

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

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