1093307-29-9 5-Ethynyl-3-methyl-1H-indazole

Introduction

CAS No. :	1093307-29-9	MDL No. :	MFCD14584652
Formula :	C10H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UGPLMCAEQYQOEP-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	53429297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.99
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.278 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.572 mg/ml ; 0.00366 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0672 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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