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

Introduction

CAS No. :	16687-61-9	MDL No. :	MFCD00040952
Formula :	C7H5ClN4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGKOVWIBDZMJPN-UHFFFAOYSA-N
M.W :	180.59	Pubchem ID :	257758
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.62
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.335 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.449 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0431 mg/ml ; 0.000239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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