1108745-30-7|3-Amino-5-(3,5-difluorobenzyl)-1H-indazole

Introduction

CAS No. :	1108745-30-7	MDL No. :	MFCD28129098
Formula :	C14H11F2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZQCRNRCCQSJHD-UHFFFAOYSA-N
M.W :	259.25	Pubchem ID :	44134265
Synonyms :		Chemical Name :	3-Amino-5-(3,5-difluorobenzyl)-1H-indazole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.87
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0261 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0181 mg/ml ; 0.0000699 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000239 mg/ml ; 0.00000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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