(E)-3-(2-(1H-Tetrazol-5-yl)vinyl)-6-fluoro-1H-indole

Introduction

CAS No. :	1316695-35-8	MDL No. :	MFCD26097257
Formula :	C11H8FN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBSZVDIUIRSDG-DAFODLJHSA-N
M.W :	229.21	Pubchem ID :	135743630
Synonyms :		Chemical Name :	(E)-3-(2-(1H-Tetrazol-5-yl)vinyl)-6-fluoro-1H-indole

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.36
TPSA :	70.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.205 mg/ml ; 0.000893 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.15 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0123 mg/ml ; 0.0000537 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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