6154-04-7 5-Amino-2-methyl-2H-tetrazole

Introduction

CAS No. :	6154-04-7	MDL No. :	MFCD01819831
Formula :	C2H5N5	Boiling Point :	-
Linear Structure Formula :	N4C(NH2)(CH3)	InChI Key :	AZUKLCJYWVMPML-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	138677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.48
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	14.4 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	16.7 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.39
Solubility :	242.0 mg/ml ; 2.44 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P233-P240-P241-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P405-P501	UN#:	1325
Hazard Statements:	H228-H302-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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