312746-74-0 1H-Indazole-7-carboxamide

Introduction

CAS No. :	312746-74-0	MDL No. :	MFCD11870747
Formula :	C8H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWZKHJQCLZIUIT-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	44586040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.19
TPSA :	71.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
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) :	0.69
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.65

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) :	-1.5
Solubility :	5.04 mg/ml ; 0.0313 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.522 mg/ml ; 0.00324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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

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