(1-Methyl-1H-indazol-5-yl)methanamine

Introduction

CAS No. :	267413-27-4	MDL No. :	MFCD12028599
Formula :	C9H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ILYZCZGIDUYDOI-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	23000156
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.67
TPSA :	43.84 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.06 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	19.5 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.502 mg/ml ; 0.00311 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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