148870-57-9|7,8-Dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2H-3-benzazepin-2-one

Introduction

CAS No. :	148870-57-9	MDL No. :	MFCD09955403
Formula :	C15H18INO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWPSZWNLEFZFQB-UHFFFAOYSA-N
M.W :	387.21	Pubchem ID :	19092190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.57
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.045 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.18 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00937 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

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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