7,12-Dihydro-9-nitroindolo[3,2-d][1]benzazepin-6(5H)-one

Introduction

CAS No. :	237430-03-4	MDL No. :	MFCD02683579
Formula :	C16H11N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLUKILHGKRVDCT-UHFFFAOYSA-N
M.W :	293.28	Pubchem ID :	5005498
Synonyms :	9-Nitropaullone;NSC 705701;Alp	Chemical Name :	7,12-Dihydro-9-nitroindolo[3,2-d][1]benzazepin-6(5H)-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.85
TPSA :	90.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.6
Solubility :	0.0732 mg/ml ; 0.00025 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.034 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.66
Solubility :	0.000636 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine