N-(3-(5-Mercapto-1H-tetrazol-1-yl)phenyl)acetamide

Introduction

CAS No. :	14070-48-5	MDL No. :	MFCD00603728
Formula :	C9H9N5OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCWKACOBHZIKDI-UHFFFAOYSA-N
M.W :	235.27	Pubchem ID :	712430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.72
TPSA :	111.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.61 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.368 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.483 mg/ml ; 0.00205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

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:	Ⅲ
GHS Pictogram:

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