Dibenzo[cd,g]indazol-6(2H)-one

Introduction

CAS No. :	129-56-6	MDL No. :	MFCD00022289
Formula :	C14H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACPOUJIDANTYHO-UHFFFAOYSA-N
M.W :	220.23	Pubchem ID :	8515
Synonyms :	NSC 75890;Pyrazolanthrone;1PMV	Chemical Name :	Dibenzo[cd,g]indazol-6(2H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.56
TPSA :	45.75 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0526 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0995 mg/ml ; 0.000452 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.00039 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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