73942-87-7|7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one

Introduction

CAS No. :	73942-87-7	MDL No. :	MFCD02091565
Formula :	C12H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPNZASIAJKSBBH-UHFFFAOYSA-N
M.W :	219.24	Pubchem ID :	1482373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.09
TPSA :	47.56 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.71 mg/ml ; 0.00782 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	3.43 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.126 mg/ml ; 0.000573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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