5-(4-Fluorophenethylsulfonyl)-1-phenyl-1H-tetrazole

Introduction

CAS No. :	1370411-43-0	MDL No. :	MFCD18782886
Formula :	C15H13FN4O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IDDVKAPYSSGYSK-UHFFFAOYSA-N
M.W :	332.35	Pubchem ID :	56965739
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.5
TPSA :	86.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0406 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.016 mg/ml ; 0.0000482 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000686 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

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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