806640-37-9 3-(Aminomethyl)-1H-indazole

Introduction

CAS No. :	806640-37-9	MDL No. :	MFCD06738683
Formula :	C8H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GMIODCDIPHWWQY-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	19431898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.77
TPSA :	54.7 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	3.91 mg/ml ; 0.0266 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	10.0 mg/ml ; 0.0681 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.171 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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