6-Fluoro-1H-indazole-5-carbonitrile

Introduction

CAS No. :	633327-11-4	MDL No. :	MFCD17010087
Formula :	C8H4FN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXUYVSMGNDIOLK-UHFFFAOYSA-N
M.W :	161.14	Pubchem ID :	23070198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.77
TPSA :	52.47 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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.891 mg/ml ; 0.00553 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	1.36 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.0875 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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