Ethyl 3-hydroxy-8,9-dihydro-5H-pyridazino[3,4-d]azepine-7(6H)-carboxylate

Introduction

CAS No. :	1190897-26-7	MDL No. :	MFCD12756173
Formula :	C11H15N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NMPMZCGARURKBH-UHFFFAOYSA-N
M.W :	237.26	Pubchem ID :	46856487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.39
TPSA :	75.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	5.45 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	6.33 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.31 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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