5422-44-6 1-Methyl-1H-tetrazol-5-amine

Introduction

CAS No. :	5422-44-6	MDL No. :	MFCD00186454
Formula :	C2H5N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GTKOKCQMHAGFSM-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	138492
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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.56
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	32.0 mg/ml ; 0.322 mol/l
Class :	Very soluble
Log S (Ali) :	-0.2
Solubility :	62.0 mg/ml ; 0.625 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 :	2.05

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine