220057-70-5 4,5,6,7-Tetrafluoro-3-methyl-1H-indazole

Introduction

CAS No. :	220057-70-5	MDL No. :	MFCD08692362
Formula :	C8H4F4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEHLPQAUVAMMPE-UHFFFAOYSA-N
M.W :	204.12	Pubchem ID :	10726859
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.89
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.177 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.522 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.00774 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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