11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carbaldehyde

Introduction

CAS No. :	147084-10-4	MDL No. :	MFCD09954106
Formula :	C19H21N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWTBKTRZPHJQLH-UHFFFAOYSA-N
M.W :	307.39	Pubchem ID :	19371515
Synonyms :	R89674;Lastacaft;trade name: Lastacaft	Chemical Name :	11-(1-Methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[d]imidazo[1,2-a]azepine-3-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.37
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.04
TPSA :	38.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.256 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.59 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00518 mg/ml ; 0.0000169 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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