1-(4-(5H-Tetrazol-5-yl)phenyl)ethanone

Introduction

CAS No. :	552846-23-8	MDL No. :	MFCD28559139
Formula :	C9H8N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACFUNIVIZORNDJ-UHFFFAOYSA-N
M.W :	188.19	Pubchem ID :	91798580
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.5
TPSA :	66.51 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.483 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.105 mg/ml ; 0.00056 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.202 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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