5-Phenyl-1H-tetrazole

Introduction

CAS No. :	18039-42-4	MDL No. :	MFCD00022388
Formula :	C7H6N4	Boiling Point :	-
Linear Structure Formula :	(C6H5)(CHN4)	InChI Key :	MARUHZGHZWCEQU-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	87425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	39.61
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.96 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	1.64 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.151 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P264-P270-P280-P301+P312+P330-P370+P378-P403-P501	UN#:	1325
Hazard Statements:	H228-H302	Packing Group:	Ⅱ
GHS Pictogram:

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