5-(4-Nitrophenyl)-1H-tetrazole

Introduction

CAS No. :	16687-60-8	MDL No. :	MFCD00068729
Formula :	C7H5N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIUOBAHGBPSRKY-UHFFFAOYSA-N
M.W :	191.15	Pubchem ID :	285163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.44
TPSA :	100.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.42 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.351 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.777 mg/ml ; 0.00406 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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