3-Methyl-1H-indazole

Introduction

CAS No. :	3176-62-3	MDL No. :	MFCD00601361
Formula :	C8H8N2	Boiling Point :	-
Linear Structure Formula :	C7H5(CH3)N2	InChI Key :	FWOPJXVQGMZKEP-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	820804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.06
TPSA :	28.68 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.369 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	0.879 mg/ml ; 0.00665 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.0721 mg/ml ; 0.000546 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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