3-Phenyl-1H-indazole

Introduction

CAS No. :	13097-01-3	MDL No. :	MFCD03233075
Formula :	C13H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MXBKCOLSUUYOHT-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	300385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.53
TPSA :	28.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0353 mg/ml ; 0.000182 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0637 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00072 mg/ml ; 0.00000371 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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