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

Introduction

CAS No. :	50907-23-8	MDL No. :	MFCD00991874
Formula :	C7H5BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMZMDMWMKVPGDP-UHFFFAOYSA-N
M.W :	225.05	Pubchem ID :	766141
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 :	47.31
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.203 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.485 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0306 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅱ
GHS Pictogram:

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