6,7-Dihydro-2H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3(5H)-one

Introduction

CAS No. :	25823-52-3	MDL No. :	MFCD16871353
Formula :	C13H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGZUCGKBLUSWKJ-UHFFFAOYSA-N
M.W :	212.25	Pubchem ID :	14126158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.92
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.196 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.432 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00259 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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