13183-79-4 5-Mercapto-1-methyltetrazole

Introduction

CAS No. :	13183-79-4	MDL No. :	MFCD00037317
Formula :	C2H4N4S	Boiling Point :	-
Linear Structure Formula :	(CH3)CN4SH	InChI Key :	XOHZHMUQBFJTNH-UHFFFAOYSA-N
M.W :	116.15	Pubchem ID :	2723772
Synonyms :		Chemical Name :	5-Mercapto-1-methyltetrazole

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 :	0.0
Molar Refractivity :	26.33
TPSA :	82.4 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	8.81 mg/ml ; 0.0758 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	5.39 mg/ml ; 0.0464 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	90.6 mg/ml ; 0.78 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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:	Ⅱ
GHS Pictogram:

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